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

C30H38ClNO3 — CID 149050057

About 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

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 (PubChem CID 149050057) has the molecular formula C30H38ClNO3 and a molecular weight of 496.09 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 149050057
• Molecular Formula: C30H38ClNO3
• Molecular Weight: 496.09 g/mol
• Exact Mass: 495.25
• IUPAC Name: 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
• SMILES: CC(C)C1=CN(CCc2ccccc2C(=O)O)C(=O)C[C@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1
• InChI: InChI=1S/C30H38ClNO3/c1-20(2)25-19-32(16-14-21-9-7-8-10-24(21)28(34)35)27(33)18-30(25,6)23-12-11-22(26(31)17-23)13-15-29(3,4)5/h7-12,17,19-20H,13-16,18H2,1-6H3,(H,34,35)/t30-/m1/s1
• InChIKey: QJQITSLMFLLMJC-SSEXGKCCSA-N
• XLogP: 7.29
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.09
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)C1=CN(CCc2ccccc2C(=O)O)C(=O)C[C@]1(C)c1ccc(CCC(C)(C)C)c(Cl)c1.

What is the InChIKey of 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?

The InChIKey is QJQITSLMFLLMJC-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H38ClNO3/c1-20(2)25-19-32(16-14-21-9-7-8-10-24(21)28(34)35)27(33)18-30(25,6)23-12-11-22(26(31)17-23)13-15-29(3,4)5/h7-12,17,19-20H,13-16,18H2,1-6H3,(H,34,35)/t30-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 496.09 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 149050057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).