5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid

C29H29Cl2N3O4 — CID 159585192

IUPAC5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCOc1ccccc1-c1nc(C(=O)O)c(C(Cc2cc(Cl)c(=O)n(C)c2)c2ccc(Cl)cc2C)n1C(C)C
InChIInChI=1S/C29H29Cl2N3O4/c1-16(2)34-26(25(29(36)37)32-27(34)21-8-6-7-9-24(21)38-5)22(20-11-10-19(30)12-17(20)3)13-18-14-23(31)28(35)33(4)15-18/h6-12,14-16,22H,13H2,1-5H3,(H,36,37)
InChIKeyMJNIDLZFEQLFQH-UHFFFAOYSA-N
MW554.47 g/mol
LogP6.53
Rot. Bonds8

About 5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid

5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid (PubChem CID 159585192) has the molecular formula C29H29Cl2N3O4 and a molecular weight of 554.47 g/mol. Its IUPAC name is 5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid
PubChem CID159585192
Molecular FormulaC29H29Cl2N3O4
Molecular Weight554.47 g/mol
Exact Mass553.15
IUPAC Name5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid
SMILESCOc1ccccc1-c1nc(C(=O)O)c(C(Cc2cc(Cl)c(=O)n(C)c2)c2ccc(Cl)cc2C)n1C(C)C
InChIInChI=1S/C29H29Cl2N3O4/c1-16(2)34-26(25(29(36)37)32-27(34)21-8-6-7-9-24(21)38-5)22(20-11-10-19(30)12-17(20)3)13-18-14-23(31)28(35)33(4)15-18/h6-12,14-16,22H,13H2,1-5H3,(H,36,37)
InChIKeyMJNIDLZFEQLFQH-UHFFFAOYSA-N
XLogP6.53
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.47
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid?
The IUPAC name of 5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid (CID 159585192) is 5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid is COc1ccccc1-c1nc(C(=O)O)c(C(Cc2cc(Cl)c(=O)n(C)c2)c2ccc(Cl)cc2C)n1C(C)C.
What is the InChIKey of 5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid?
The InChIKey is MJNIDLZFEQLFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O4/c1-16(2)34-26(25(29(36)37)32-27(34)21-8-6-7-9-24(21)38-5)22(20-11-10-19(30)12-17(20)3)13-18-14-23(31)28(35)33(4)15-18/h6-12,14-16,22H,13H2,1-5H3,(H,36,37).
What are the key properties of 5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid?
5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid has a molecular weight of 554.47 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(4-chloro-2-methylphenyl)ethyl]-2-(2-methoxyphenyl)-1-propan-2-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 159585192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).