2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

C23H25N3O4 — CID 19963336

IUPAC2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CO)c(C(N)=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H25N3O4/c1-2-3-8-20-25-19(14-27)21(22(24)28)26(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)23(29)30/h4-7,9-12,27H,2-3,8,13-14H2,1H3,(H2,24,28)(H,29,30)
InChIKeyKFCBKABRKUHSQZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.23
Rot. Bonds9

About 2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19963336) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19963336
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CO)c(C(N)=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H25N3O4/c1-2-3-8-20-25-19(14-27)21(22(24)28)26(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)23(29)30/h4-7,9-12,27H,2-3,8,13-14H2,1H3,(H2,24,28)(H,29,30)
InChIKeyKFCBKABRKUHSQZ-UHFFFAOYSA-N
XLogP3.23
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 54076355
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44570214

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 19963336) is 2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(CO)c(C(N)=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is KFCBKABRKUHSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-2-3-8-20-25-19(14-27)21(22(24)28)26(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)23(29)30/h4-7,9-12,27H,2-3,8,13-14H2,1H3,(H2,24,28)(H,29,30).
What are the key properties of 2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 407.47 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19963336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).