2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid

C29H28N6O4 — CID 10118985

IUPAC2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid
SMILESCCCCc1cn(-c2c(OC)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H28N6O4/c1-3-4-8-21-18-35(26-24(28(36)37)11-7-12-25(26)39-2)29(38)34(21)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)27-30-32-33-31-27/h5-7,9-16,18H,3-4,8,17H2,1-2H3,(H,36,37)(H,30,31,32,33)
InChIKeyRHESSRMZTJBNCK-UHFFFAOYSA-N
MW524.58 g/mol
LogP4.58
Rot. Bonds10

About 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid

2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid (PubChem CID 10118985) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid
PubChem CID10118985
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Name2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid
SMILESCCCCc1cn(-c2c(OC)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C29H28N6O4/c1-3-4-8-21-18-35(26-24(28(36)37)11-7-12-25(26)39-2)29(38)34(21)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)27-30-32-33-31-27/h5-7,9-16,18H,3-4,8,17H2,1-2H3,(H,36,37)(H,30,31,32,33)
InChIKeyRHESSRMZTJBNCK-UHFFFAOYSA-N
XLogP4.58
TPSA127.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid
CID 10119200
4-butyl-1-(2-tert-butyl-6-methoxyphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10280310
3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid
CID 54388861
1-(2-methoxy-6-propan-2-ylphenyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566803
1-(2-methoxy-6-propan-2-ylphenyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566840
2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid
CID 54483352
1-(2-methoxyphenyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566861
2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid
CID 54335696
1-(2-chloro-6-methylphenyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566813
4-butyl-1-(2-chloro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10119108
4-butyl-1-(2-tert-butyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10187473
4-butyl-1-(2-fluoro-6-propan-2-ylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10142273

Frequently Asked Questions

What is the IUPAC name of 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid?
The IUPAC name of 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid (CID 10118985) is 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid.
What is the SMILES notation for 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid?
The canonical SMILES for 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid is CCCCc1cn(-c2c(OC)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid?
The InChIKey is RHESSRMZTJBNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c1-3-4-8-21-18-35(26-24(28(36)37)11-7-12-25(26)39-2)29(38)34(21)17-19-13-15-20(16-14-19)22-9-5-6-10-23(22)27-30-32-33-31-27/h5-7,9-16,18H,3-4,8,17H2,1-2H3,(H,36,37)(H,30,31,32,33).
What are the key properties of 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid?
2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid has a molecular weight of 524.58 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-methoxybenzoic acid is sourced from PubChem (CID 10118985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).