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

C28H25ClN6O3 — CID 10119200

IUPAC2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid
SMILESCCCCc1cn(-c2c(Cl)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H25ClN6O3/c1-2-3-7-20-17-35(25-23(27(36)37)10-6-11-24(25)29)28(38)34(20)16-18-12-14-19(15-13-18)21-8-4-5-9-22(21)26-30-32-33-31-26/h4-6,8-15,17H,2-3,7,16H2,1H3,(H,36,37)(H,30,31,32,33)
InChIKeyAUZJYVCEIVSCIL-UHFFFAOYSA-N
MW529.00 g/mol
LogP5.23
Rot. Bonds9

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

2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid (PubChem CID 10119200) has the molecular formula C28H25ClN6O3 and a molecular weight of 529.00 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-chlorobenzoic acid.

Molecular Properties

Compound Name2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid
PubChem CID10119200
Molecular FormulaC28H25ClN6O3
Molecular Weight529.00 g/mol
Exact Mass528.17
IUPAC Name2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid
SMILESCCCCc1cn(-c2c(Cl)cccc2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H25ClN6O3/c1-2-3-7-20-17-35(25-23(27(36)37)10-6-11-24(25)29)28(38)34(20)16-18-12-14-19(15-13-18)21-8-4-5-9-22(21)26-30-32-33-31-26/h4-6,8-15,17H,2-3,7,16H2,1H3,(H,36,37)(H,30,31,32,33)
InChIKeyAUZJYVCEIVSCIL-UHFFFAOYSA-N
XLogP5.23
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.00
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methoxybenzoic acid
CID 10118985
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
2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid
CID 54483352
2-[4-butyl-2-oxo-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-fluorobenzoic acid
CID 54335696
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
1-(2-hydroxyphenyl)-4-pentyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566902
3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid
CID 54387638
4-butyl-1-(2-tert-butyl-6-methoxyphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 10280310
1-(2-acetyl-6-chlorophenyl)-4-propyl-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
CID 54148410
4-butyl-1-(2-chloro-6-propylphenyl)-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
CID 54490228

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-chlorobenzoic acid?
The IUPAC name of 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid (CID 10119200) is 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic 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-chlorobenzoic acid?
The canonical SMILES for 2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid is CCCCc1cn(-c2c(Cl)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-chlorobenzoic acid?
The InChIKey is AUZJYVCEIVSCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O3/c1-2-3-7-20-17-35(25-23(27(36)37)10-6-11-24(25)29)28(38)34(20)16-18-12-14-19(15-13-18)21-8-4-5-9-22(21)26-30-32-33-31-26/h4-6,8-15,17H,2-3,7,16H2,1H3,(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-chlorobenzoic acid?
2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-yl]-3-chlorobenzoic acid has a molecular weight of 529.00 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-chlorobenzoic acid is sourced from PubChem (CID 10119200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).