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

C23H23ClN2O4 — CID 19815425

IUPAC2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H23ClN2O4/c1-2-3-8-20-25-19(14-27)22(24)26(20)13-15-9-11-16(12-10-15)21(28)17-6-4-5-7-18(17)23(29)30/h4-7,9-12,27H,2-3,8,13-14H2,1H3,(H,29,30)
InChIKeyJHDBXSIRKRNVEI-UHFFFAOYSA-N
MW426.90 g/mol
LogP4.35
Rot. Bonds9

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

2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid (PubChem CID 19815425) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid
PubChem CID19815425
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H23ClN2O4/c1-2-3-8-20-25-19(14-27)22(24)26(20)13-15-9-11-16(12-10-15)21(28)17-6-4-5-7-18(17)23(29)30/h4-7,9-12,27H,2-3,8,13-14H2,1H3,(H,29,30)
InChIKeyJHDBXSIRKRNVEI-UHFFFAOYSA-N
XLogP4.35
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid (CID 19815425) is 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid is CCCCc1nc(CO)c(Cl)n1Cc1ccc(C(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid?
The InChIKey is JHDBXSIRKRNVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-2-3-8-20-25-19(14-27)22(24)26(20)13-15-9-11-16(12-10-15)21(28)17-6-4-5-7-18(17)23(29)30/h4-7,9-12,27H,2-3,8,13-14H2,1H3,(H,29,30).
What are the key properties of 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid?
2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid has a molecular weight of 426.90 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid is sourced from PubChem (CID 19815425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).