methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate

C30H31NO3 — CID 102531357

IUPACmethyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate
SMILESCCCCC1(c2ccccc2)C=C(c2ccccc2)C(C(=O)OC)=CN1c1ccc(OC)cc1
InChIInChI=1S/C30H31NO3/c1-4-5-20-30(24-14-10-7-11-15-24)21-27(23-12-8-6-9-13-23)28(29(32)34-3)22-31(30)25-16-18-26(33-2)19-17-25/h6-19,21-22H,4-5,20H2,1-3H3
InChIKeyQHQADDGPHYEWSI-UHFFFAOYSA-N
MW453.58 g/mol
LogP6.74
Rot. Bonds8

About methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate

methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate (PubChem CID 102531357) has the molecular formula C30H31NO3 and a molecular weight of 453.58 g/mol. Its IUPAC name is methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate
PubChem CID102531357
Molecular FormulaC30H31NO3
Molecular Weight453.58 g/mol
Exact Mass453.23
IUPAC Namemethyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate
SMILESCCCCC1(c2ccccc2)C=C(c2ccccc2)C(C(=O)OC)=CN1c1ccc(OC)cc1
InChIInChI=1S/C30H31NO3/c1-4-5-20-30(24-14-10-7-11-15-24)21-27(23-12-8-6-9-13-23)28(29(32)34-3)22-31(30)25-16-18-26(33-2)19-17-25/h6-19,21-22H,4-5,20H2,1-3H3
InChIKeyQHQADDGPHYEWSI-UHFFFAOYSA-N
XLogP6.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(2-methoxyphenyl)-N-(p-tolyl)acetamide
CID 18269413
3-Benzoyl-1-benzyl-6-methoxy-1,4-dihydroquinolin-4-one
CID 15945541
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10939815
dimethyl 4-(3-fluorophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1094572
Dimethyl 1-(4-methoxyphenyl)-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1298115
Cambridge id 5220818
CID 2834828
Dimethyl 4-(4-methoxyanilino)-6-methyl-2-(4-methylphenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 4189308
4-((4-Methoxyphenyl)(methyl)amino)naphthalene-1,2-dione
CID 10661387
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10863818
N-benzyl-N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 16018342
(3,4-Difluorophenyl)methyl 2-(4-methoxyphenyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxylate
CID 16031165
[3-Butyl-2-(4-methoxyphenyl)-7-methyl-6,8-dioxoisoquinolin-7-yl] propanoate
CID 16745614

Frequently Asked Questions

What is the IUPAC name of methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate?
The IUPAC name of methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate (CID 102531357) is methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate is CCCCC1(c2ccccc2)C=C(c2ccccc2)C(C(=O)OC)=CN1c1ccc(OC)cc1.
What is the InChIKey of methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate?
The InChIKey is QHQADDGPHYEWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO3/c1-4-5-20-30(24-14-10-7-11-15-24)21-27(23-12-8-6-9-13-23)28(29(32)34-3)22-31(30)25-16-18-26(33-2)19-17-25/h6-19,21-22H,4-5,20H2,1-3H3.
What are the key properties of methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate?
methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate has a molecular weight of 453.58 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butyl-1-(4-methoxyphenyl)-4,6-diphenylpyridine-3-carboxylate is sourced from PubChem (CID 102531357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).