1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate

C173H229Cl2N3O10Si — CID 160999573

IUPAC1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate
SMILESCC(C)(C)OCc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(-c2ccc(OCC3CC3)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1.CC(C)(C)c1ccc(C2CCCCC2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)nc1.CC(C)(C)c1ccc([N+](=O)[O-])cc1.CC(C)(C)c1ccc([Si](C)(C)C)cc1.CCOC(=O)c1ccc(C(C)(C)C)cc1.COCc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C23H24O.C22H22O.C20H24O.C16H24.C15H24O.C13H18O2.C13H22Si.C12H18O.C10H13Cl.C10H13NO2.C10H15NO.C9H12ClN/c1-23(2,3)21-13-9-19(10-14-21)20-11-15-22(16-12-20)24-17-18-7-5-4-6-8-18;1-22(2,3)19-13-9-17(10-14-19)18-11-15-21(16-12-18)23-20-7-5-4-6-8-20;1-20(2,3)18-10-6-16(7-11-18)17-8-12-19(13-9-17)21-14-15-4-5-15;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)13-9-7-12(8-10-13)11-16-15(4,5)6;1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)11-7-5-10(6-8-11)9-13-4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-4-6-9(7-5-8)11(12)13;1-10(2,3)8-5-6-9(12-4)11-7-8;1-9(2,3)7-4-5-8(10)11-6-7/h4-16H,17H2,1-3H3;4-16H,1-3H3;6-13,15H,4-5,14H2,1-3H3;9-13H,4-8H2,1-3H3;7-10H,11H2,1-6H3;6-9H,5H2,1-4H3;7-10H,1-6H3;5-8H,9H2,1-4H3;4-7H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-6H,1-3H3
InChIKeyTVRNSXSFPPUPOW-UHFFFAOYSA-N
MW2609.74 g/mol
LogP49.22
Rot. Bonds21

About 1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate

1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate (PubChem CID 160999573) has the molecular formula C173H229Cl2N3O10Si and a molecular weight of 2609.74 g/mol. Its IUPAC name is 1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate
PubChem CID160999573
Molecular FormulaC173H229Cl2N3O10Si
Molecular Weight2609.74 g/mol
Exact Mass2606.66
IUPAC Name1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate
SMILESCC(C)(C)OCc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(-c2ccc(OCC3CC3)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1.CC(C)(C)c1ccc(C2CCCCC2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)nc1.CC(C)(C)c1ccc([N+](=O)[O-])cc1.CC(C)(C)c1ccc([Si](C)(C)C)cc1.CCOC(=O)c1ccc(C(C)(C)C)cc1.COCc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cn1
InChIInChI=1S/C23H24O.C22H22O.C20H24O.C16H24.C15H24O.C13H18O2.C13H22Si.C12H18O.C10H13Cl.C10H13NO2.C10H15NO.C9H12ClN/c1-23(2,3)21-13-9-19(10-14-21)20-11-15-22(16-12-20)24-17-18-7-5-4-6-8-18;1-22(2,3)19-13-9-17(10-14-19)18-11-15-21(16-12-18)23-20-7-5-4-6-8-20;1-20(2,3)18-10-6-16(7-11-18)17-8-12-19(13-9-17)21-14-15-4-5-15;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)13-9-7-12(8-10-13)11-16-15(4,5)6;1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)11-7-5-10(6-8-11)9-13-4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-4-6-9(7-5-8)11(12)13;1-10(2,3)8-5-6-9(12-4)11-7-8;1-9(2,3)7-4-5-8(10)11-6-7/h4-16H,17H2,1-3H3;4-16H,1-3H3;6-13,15H,4-5,14H2,1-3H3;9-13H,4-8H2,1-3H3;7-10H,11H2,1-6H3;6-9H,5H2,1-4H3;7-10H,1-6H3;5-8H,9H2,1-4H3;4-7H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-6H,1-3H3
InChIKeyTVRNSXSFPPUPOW-UHFFFAOYSA-N
XLogP49.22
TPSA150.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms189
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002609.74
LogP ≤ 549.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate?
The IUPAC name of 1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate (CID 160999573) is 1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate.
What is the SMILES notation for 1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate?
The canonical SMILES for 1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate is CC(C)(C)OCc1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(-c2ccc(OCC3CC3)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(OCc3ccccc3)cc2)cc1.CC(C)(C)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1.CC(C)(C)c1ccc(C2CCCCC2)cc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)nc1.CC(C)(C)c1ccc([N+](=O)[O-])cc1.CC(C)(C)c1ccc([Si](C)(C)C)cc1.CCOC(=O)c1ccc(C(C)(C)C)cc1.COCc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cn1.
What is the InChIKey of 1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate?
The InChIKey is TVRNSXSFPPUPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O.C22H22O.C20H24O.C16H24.C15H24O.C13H18O2.C13H22Si.C12H18O.C10H13Cl.C10H13NO2.C10H15NO.C9H12ClN/c1-23(2,3)21-13-9-19(10-14-21)20-11-15-22(16-12-20)24-17-18-7-5-4-6-8-18;1-22(2,3)19-13-9-17(10-14-19)18-11-15-21(16-12-18)23-20-7-5-4-6-8-20;1-20(2,3)18-10-6-16(7-11-18)17-8-12-19(13-9-17)21-14-15-4-5-15;1-16(2,3)15-11-9-14(10-12-15)13-7-5-4-6-8-13;1-14(2,3)13-9-7-12(8-10-13)11-16-15(4,5)6;1-5-15-12(14)10-6-8-11(9-7-10)13(2,3)4;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)11-7-5-10(6-8-11)9-13-4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)8-4-6-9(7-5-8)11(12)13;1-10(2,3)8-5-6-9(12-4)11-7-8;1-9(2,3)7-4-5-8(10)11-6-7/h4-16H,17H2,1-3H3;4-16H,1-3H3;6-13,15H,4-5,14H2,1-3H3;9-13H,4-8H2,1-3H3;7-10H,11H2,1-6H3;6-9H,5H2,1-4H3;7-10H,1-6H3;5-8H,9H2,1-4H3;4-7H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;4-6H,1-3H3.
What are the key properties of 1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate?
1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate has a molecular weight of 2609.74 g/mol, XLogP of 49.22, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chlorobenzene;5-tert-butyl-2-chloropyridine;1-tert-butyl-4-cyclohexylbenzene;1-tert-butyl-4-[4-(cyclopropylmethoxy)phenyl]benzene;1-tert-butyl-4-(methoxymethyl)benzene;5-tert-butyl-2-methoxypyridine;1-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene;1-tert-butyl-4-nitrobenzene;1-tert-butyl-4-(4-phenoxyphenyl)benzene;1-tert-butyl-4-(4-phenylmethoxyphenyl)benzene;(4-tert-butylphenyl)-trimethylsilane;ethyl 4-tert-butylbenzoate is sourced from PubChem (CID 160999573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).