2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid

C29H28ClFN2O3 — CID 23661551

IUPAC2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(COCc2cccc(F)c2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28ClFN2O3/c1-2-3-11-27-32-28(30)26(19-36-18-21-7-6-8-23(31)16-21)33(27)17-20-12-14-22(15-13-20)24-9-4-5-10-25(24)29(34)35/h4-10,12-16H,2-3,11,17-19H2,1H3,(H,34,35)
InChIKeyCCCUMXVZXPYBJH-UHFFFAOYSA-N
MW507.01 g/mol
LogP7.15
Rot. Bonds11

About 2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 23661551) has the molecular formula C29H28ClFN2O3 and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID23661551
Molecular FormulaC29H28ClFN2O3
Molecular Weight507.01 g/mol
Exact Mass506.18
IUPAC Name2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(COCc2cccc(F)c2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28ClFN2O3/c1-2-3-11-27-32-28(30)26(19-36-18-21-7-6-8-23(31)16-21)33(27)17-20-12-14-22(15-13-20)24-9-4-5-10-25(24)29(34)35/h4-10,12-16H,2-3,11,17-19H2,1H3,(H,34,35)
InChIKeyCCCUMXVZXPYBJH-UHFFFAOYSA-N
XLogP7.15
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.01
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-butyl-4-chloro-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide
CID 145473572
5-[2-[4-[[2-butyl-4-chloro-5-[(4-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 25012763
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
N'-amino-2-[4-[[2-butyl-4-chloro-5-[[4-(trifluoromethyl)phenyl]methoxymethyl]imidazol-1-yl]methyl]phenyl]benzenecarboximidamide
CID 145473575
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740080
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-[4-[[2-butyl-4-chloro-5-(ethoxymethyl)imidazol-1-yl]methyl]phenyl]aniline
CID 154357337
2-[4-[[2-butyl-4-chloro-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 155533580
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate
CID 19434464
2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15015216
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid (CID 23661551) is 2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(Cl)c(COCc2cccc(F)c2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CCCUMXVZXPYBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN2O3/c1-2-3-11-27-32-28(30)26(19-36-18-21-7-6-8-23(31)16-21)33(27)17-20-12-14-22(15-13-20)24-9-4-5-10-25(24)29(34)35/h4-10,12-16H,2-3,11,17-19H2,1H3,(H,34,35).
What are the key properties of 2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 507.01 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-chloro-5-[(3-fluorophenyl)methoxymethyl]imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 23661551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).