3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene

C178H228Cl2F2N10O12S — CID 161459584

IUPAC3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene
SMILESCC(C)(C)C1=Cc2cc(O)ccc2CO1.CC(C)(C)C1=Cc2ccc(Cl)cc2CO1.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.CC(C)(C)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.CC(C)(C)c1ccc(N2CCCCC2)cc1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1ccsc1.CN1CCOc2cc(C(C)(C)C)ccc21.COc1ccc2c(c1)CCC(C(C)(C)C)=C2Cl
InChIInChI=1S/C15H19ClO.C15H22N2O2.C15H23N.C14H15NO3.C13H15ClO.C13H19NO.C13H15N.C13H16O2.4C12H15N.C11H12F2O2.C8H12S/c1-15(2,3)13-8-5-10-9-11(17-4)6-7-12(10)14(13)16;1-15(2,3)12-7-8-13(14(11-12)17(18)19)16-9-5-4-6-10-16;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-14(2,3)13-8-7-12(18-13)10-5-4-6-11(9-10)15(16)17;1-13(2,3)12-7-9-4-5-11(14)6-10(9)8-15-12;1-13(2,3)10-5-6-11-12(9-10)15-8-7-14(11)4;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-7-10-6-11(14)5-4-9(10)8-15-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8;1-8(2,3)7-4-5-9-6-7/h6-7,9H,5,8H2,1-4H3;7-8,11H,4-6,9-10H2,1-3H3;7-10H,4-6,11-12H2,1-3H3;4-9H,1-3H3;4-7H,8H2,1-3H3;5-6,9H,7-8H2,1-4H3;4-9H,1-3H3;4-7,14H,8H2,1-3H3;4*4-8,13H,1-3H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyWBPQOUCWWKRPLA-UHFFFAOYSA-N
MW2840.81 g/mol
LogP50.77
Rot. Bonds6

About 3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene

3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene (PubChem CID 161459584) has the molecular formula C178H228Cl2F2N10O12S and a molecular weight of 2840.81 g/mol. Its IUPAC name is 3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene.

Molecular Properties

Compound Name3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene
PubChem CID161459584
Molecular FormulaC178H228Cl2F2N10O12S
Molecular Weight2840.81 g/mol
Exact Mass2837.66
IUPAC Name3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene
SMILESCC(C)(C)C1=Cc2cc(O)ccc2CO1.CC(C)(C)C1=Cc2ccc(Cl)cc2CO1.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.CC(C)(C)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.CC(C)(C)c1ccc(N2CCCCC2)cc1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1ccsc1.CN1CCOc2cc(C(C)(C)C)ccc21.COc1ccc2c(c1)CCC(C(C)(C)C)=C2Cl
InChIInChI=1S/C15H19ClO.C15H22N2O2.C15H23N.C14H15NO3.C13H15ClO.C13H19NO.C13H15N.C13H16O2.4C12H15N.C11H12F2O2.C8H12S/c1-15(2,3)13-8-5-10-9-11(17-4)6-7-12(10)14(13)16;1-15(2,3)12-7-8-13(14(11-12)17(18)19)16-9-5-4-6-10-16;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-14(2,3)13-8-7-12(18-13)10-5-4-6-11(9-10)15(16)17;1-13(2,3)12-7-9-4-5-11(14)6-10(9)8-15-12;1-13(2,3)10-5-6-11-12(9-10)15-8-7-14(11)4;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-7-10-6-11(14)5-4-9(10)8-15-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8;1-8(2,3)7-4-5-9-6-7/h6-7,9H,5,8H2,1-4H3;7-8,11H,4-6,9-10H2,1-3H3;7-10H,4-6,11-12H2,1-3H3;4-9H,1-3H3;4-7H,8H2,1-3H3;5-6,9H,7-8H2,1-4H3;4-9H,1-3H3;4-7,14H,8H2,1-3H3;4*4-8,13H,1-3H3;4-6H,1-3H3;4-6H,1-3H3
InChIKeyWBPQOUCWWKRPLA-UHFFFAOYSA-N
XLogP50.77
TPSA260.80 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms205
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002840.81
LogP ≤ 550.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene with MolForge

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Related Compounds

1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,1,1-trifluoroethane;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene
CID 158713162
CID 159932841
CID 159932841
1-chloro-4-methylbenzene;1-chloro-4-methyl-2-nitrobenzene;1,3-difluoro-5-methylbenzene;1,2-dimethoxy-4-methylbenzene;ethane;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-nitrobenzene;5-methyl-1,3-benzodioxole;2-methylfuran;3-methyl-1H-indole;2-methylnaphthalene;1-methyl-4-phenylbenzene;4-methylpyridine;2-methyl-1H-pyrrole;2-methylthiophene;1,2,3-trimethoxy-5-methylbenzene;1,2,4-trimethylbenzene
CID 159849762

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene?
The IUPAC name of 3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene (CID 161459584) is 3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene.
What is the SMILES notation for 3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene?
The canonical SMILES for 3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene is CC(C)(C)C1=Cc2cc(O)ccc2CO1.CC(C)(C)C1=Cc2ccc(Cl)cc2CO1.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1ccc(-c2cccc([N+](=O)[O-])c2)o1.CC(C)(C)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.CC(C)(C)c1ccc(N2CCCCC2)cc1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccnc2ccccc12.CC(C)(C)c1ccsc1.CN1CCOc2cc(C(C)(C)C)ccc21.COc1ccc2c(c1)CCC(C(C)(C)C)=C2Cl.
What is the InChIKey of 3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene?
The InChIKey is WBPQOUCWWKRPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO.C15H22N2O2.C15H23N.C14H15NO3.C13H15ClO.C13H19NO.C13H15N.C13H16O2.4C12H15N.C11H12F2O2.C8H12S/c1-15(2,3)13-8-5-10-9-11(17-4)6-7-12(10)14(13)16;1-15(2,3)12-7-8-13(14(11-12)17(18)19)16-9-5-4-6-10-16;1-15(2,3)13-7-9-14(10-8-13)16-11-5-4-6-12-16;1-14(2,3)13-8-7-12(18-13)10-5-4-6-11(9-10)15(16)17;1-13(2,3)12-7-9-4-5-11(14)6-10(9)8-15-12;1-13(2,3)10-5-6-11-12(9-10)15-8-7-14(11)4;1-13(2,3)11-8-9-14-12-7-5-4-6-10(11)12;1-13(2,3)12-7-10-6-11(14)5-4-9(10)8-15-12;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8;1-8(2,3)7-4-5-9-6-7/h6-7,9H,5,8H2,1-4H3;7-8,11H,4-6,9-10H2,1-3H3;7-10H,4-6,11-12H2,1-3H3;4-9H,1-3H3;4-7H,8H2,1-3H3;5-6,9H,7-8H2,1-4H3;4-9H,1-3H3;4-7,14H,8H2,1-3H3;4*4-8,13H,1-3H3;4-6H,1-3H3;4-6H,1-3H3.
What are the key properties of 3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene?
3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene has a molecular weight of 2840.81 g/mol, XLogP of 50.77, 6 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-chloro-1H-isochromene;3-tert-butyl-4-chloro-7-methoxy-1,2-dihydronaphthalene;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;5-tert-butyl-1H-indole;6-tert-butyl-1H-indole;3-tert-butyl-1H-isochromen-6-ol;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;2-tert-butyl-5-(3-nitrophenyl)furan;1-(4-tert-butyl-2-nitrophenyl)piperidine;1-(4-tert-butylphenyl)piperidine;4-tert-butylquinoline;3-tert-butylthiophene is sourced from PubChem (CID 161459584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).