4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid

C29H36ClNO4 — CID 152886967

IUPAC4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1N1C=C(C(C)C)[C@](C)(c2ccc(CCC(C)(C)C)c(Cl)c2)CC1=O
InChIInChI=1S/C29H36ClNO4/c1-18(2)22-17-31(24-11-9-20(27(33)34)14-25(24)35-7)26(32)16-29(22,6)21-10-8-19(23(30)15-21)12-13-28(3,4)5/h8-11,14-15,17-18H,12-13,16H2,1-7H3,(H,33,34)/t29-/m0/s1
InChIKeyUCRNVAKEFRAINV-LJAQVGFWSA-N
MW498.06 g/mol
LogP7.26
Rot. Bonds7

About 4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid

4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid (PubChem CID 152886967) has the molecular formula C29H36ClNO4 and a molecular weight of 498.06 g/mol. Its IUPAC name is 4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid
PubChem CID152886967
Molecular FormulaC29H36ClNO4
Molecular Weight498.06 g/mol
Exact Mass497.23
IUPAC Name4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1N1C=C(C(C)C)[C@](C)(c2ccc(CCC(C)(C)C)c(Cl)c2)CC1=O
InChIInChI=1S/C29H36ClNO4/c1-18(2)22-17-31(24-11-9-20(27(33)34)14-25(24)35-7)26(32)16-29(22,6)21-10-8-19(23(30)15-21)12-13-28(3,4)5/h8-11,14-15,17-18H,12-13,16H2,1-7H3,(H,33,34)/t29-/m0/s1
InChIKeyUCRNVAKEFRAINV-LJAQVGFWSA-N
XLogP7.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.06
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(4R)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]benzoic acid
CID 162219620
3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 146709374
2-[2-[(4R)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]benzoic acid
CID 149050057
4-[(4S)-4-[4-(3,3-dimethylbutyl)-3-fluorophenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid
CID 158915815
1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid
CID 147399849
6-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]tricyclo[4.2.0.01,3]octane-3-carboxylic acid
CID 157175226
4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid
CID 159785649
4-[(4S)-4-[3-chloro-4-(3,3,3-trifluoro-2,2-dimethylpropoxy)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]benzoic acid
CID 161054427
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(1-methoxypropan-2-yl)-6-methyl-2-oxo-1H-pyrimidin-3-yl]benzoic acid
CID 121465716
5-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]-2-fluorobenzoic acid
CID 121465648
4-[6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]butanoic acid
CID 121467408
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 162314989

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid?
The IUPAC name of 4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid (CID 152886967) is 4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1N1C=C(C(C)C)[C@](C)(c2ccc(CCC(C)(C)C)c(Cl)c2)CC1=O.
What is the InChIKey of 4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid?
The InChIKey is UCRNVAKEFRAINV-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H36ClNO4/c1-18(2)22-17-31(24-11-9-20(27(33)34)14-25(24)35-7)26(32)16-29(22,6)21-10-8-19(23(30)15-21)12-13-28(3,4)5/h8-11,14-15,17-18H,12-13,16H2,1-7H3,(H,33,34)/t29-/m0/s1.
What are the key properties of 4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid?
4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid has a molecular weight of 498.06 g/mol, XLogP of 7.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]-3-methoxybenzoic acid is sourced from PubChem (CID 152886967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).