4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline

C98H123F2N5O8 — CID 161012294

IUPAC4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline
SMILESC=C1COc2cccc(C(C)(C)C)c2C1.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCO2.CC(C)(C)c1cccc2nccnc12.CC(C)c1cccc2cnccc12.CN1CCOc2cc(C(C)(C)C)ccc21.c1ccc2cnccc2c1
InChIInChI=1S/C14H18O.C13H19NO.C12H14N2.C12H13N.C11H12F2O2.2C11H14O2.C9H7N.C5H12/c1-10-8-11-12(14(2,3)4)6-5-7-13(11)15-9-10;1-13(2,3)10-5-6-11-12(9-10)15-8-7-14(11)4;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-2-4-9-7-10-6-5-8(9)3-1;1-5(2,3)4/h5-7H,1,8-9H2,2-4H3;5-6,9H,7-8H2,1-4H3;4-8H,1-3H3;3-9H,1-2H3;4-6H,1-3H3;2*4-6H,7H2,1-3H3;1-7H;1-4H3
InChIKeyTXGYRZISNDRTJU-UHFFFAOYSA-N
MW1537.08 g/mol
LogP25.59
Rot. Bonds1

About 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline

4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline (PubChem CID 161012294) has the molecular formula C98H123F2N5O8 and a molecular weight of 1537.08 g/mol. Its IUPAC name is 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline.

Molecular Properties

Compound Name4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline
PubChem CID161012294
Molecular FormulaC98H123F2N5O8
Molecular Weight1537.08 g/mol
Exact Mass1535.93
IUPAC Name4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline
SMILESC=C1COc2cccc(C(C)(C)C)c2C1.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCO2.CC(C)(C)c1cccc2nccnc12.CC(C)c1cccc2cnccc12.CN1CCOc2cc(C(C)(C)C)ccc21.c1ccc2cnccc2c1
InChIInChI=1S/C14H18O.C13H19NO.C12H14N2.C12H13N.C11H12F2O2.2C11H14O2.C9H7N.C5H12/c1-10-8-11-12(14(2,3)4)6-5-7-13(11)15-9-10;1-13(2,3)10-5-6-11-12(9-10)15-8-7-14(11)4;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-2-4-9-7-10-6-5-8(9)3-1;1-5(2,3)4/h5-7H,1,8-9H2,2-4H3;5-6,9H,7-8H2,1-4H3;4-8H,1-3H3;3-9H,1-2H3;4-6H,1-3H3;2*4-6H,7H2,1-3H3;1-7H;1-4H3
InChIKeyTXGYRZISNDRTJU-UHFFFAOYSA-N
XLogP25.59
TPSA128.64 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.08
LogP ≤ 525.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline?
The IUPAC name of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline (CID 161012294) is 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline.
What is the SMILES notation for 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline?
The canonical SMILES for 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline is C=C1COc2cccc(C(C)(C)C)c2C1.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cccc2c1OC(F)(F)O2.CC(C)(C)c1cccc2c1OCO2.CC(C)(C)c1cccc2nccnc12.CC(C)c1cccc2cnccc12.CN1CCOc2cc(C(C)(C)C)ccc21.c1ccc2cnccc2c1.
What is the InChIKey of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline?
The InChIKey is TXGYRZISNDRTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O.C13H19NO.C12H14N2.C12H13N.C11H12F2O2.2C11H14O2.C9H7N.C5H12/c1-10-8-11-12(14(2,3)4)6-5-7-13(11)15-9-10;1-13(2,3)10-5-6-11-12(9-10)15-8-7-14(11)4;1-12(2,3)9-5-4-6-10-11(9)14-8-7-13-10;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-10(2,3)7-5-4-6-8-9(7)15-11(12,13)14-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-2-4-9-7-10-6-5-8(9)3-1;1-5(2,3)4/h5-7H,1,8-9H2,2-4H3;5-6,9H,7-8H2,1-4H3;4-8H,1-3H3;3-9H,1-2H3;4-6H,1-3H3;2*4-6H,7H2,1-3H3;1-7H;1-4H3.
What are the key properties of 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline?
4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline has a molecular weight of 1537.08 g/mol, XLogP of 25.59, 1 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;4-tert-butyl-2,2-difluoro-1,3-benzodioxole;7-tert-butyl-4-methyl-2,3-dihydro-1,4-benzoxazine;5-tert-butyl-3-methylidene-4H-chromene;5-tert-butylquinoxaline;2,2-dimethylpropane;isoquinoline;5-propan-2-ylisoquinoline is sourced from PubChem (CID 161012294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).