2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid

C22H21ClN2O3 — CID 11625408

IUPAC2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H21ClN2O3/c1-2-3-8-20-24-21(23)19(14-26)25(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(27)28/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,27,28)
InChIKeyGTHXYMTYTVCQOI-UHFFFAOYSA-N
MW396.87 g/mol
LogP5.11
Rot. Bonds8

About 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid (PubChem CID 11625408) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid
PubChem CID11625408
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H21ClN2O3/c1-2-3-8-20-24-21(23)19(14-26)25(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(27)28/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,27,28)
InChIKeyGTHXYMTYTVCQOI-UHFFFAOYSA-N
XLogP5.11
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.87
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-butyl-4-chloro-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 155533580
4-[[2-Butyl-5-(carboxymethyl)-4-chloroimidazol-1-yl]methyl]benzoic acid
CID 129413
4'-((2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl)methyl)(1,1'-biphenyl)-2-carboxylic acid
CID 130762
2-[4-[[2-Butyl-4-chloro-5-[(methoxycarbonylamino)methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 9955670
2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic Acid
CID 10046327
4''-(2-Butyl-4-oxo-4,5-dihydro-imidazo[4,5-c]pyridin-3-ylmethyl)-biphenyl-2-carboxylic acid
CID 10092454
2-[4-[[5-Ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 10503729
1-(2''-Carboxy-biphenyl-4-ylmethyl)-2-propyl-1H-imidazole-4,5-dicarboxylic acid
CID 10525501
3-[[4-(2-Carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
CID 10692816
1-[(2'-Carboxybiphenyl-4-yl)methyl]-4-(1-hydroxy-1-methylethyl)-2-propylimidazole-5-carboxylic acid
CID 10764699
2-Butyl-3-(2''-carboxy-biphenyl-4-ylmethyl)-5-(1-hydroxy-1-methyl-ethyl)-3H-imidazole-4-carboxylic acid
CID 10765381
Methyl 1-[(2'-carboxybiphenyl-4-yl)methyl]-2-butyl-4-chloroimidazole-5-carboxylate
CID 15698056

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid (CID 11625408) is 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid is CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid?
The InChIKey is GTHXYMTYTVCQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-2-3-8-20-24-21(23)19(14-26)25(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22(27)28/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,27,28).
What are the key properties of 2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-4-chloro-5-formylimidazol-1-yl)methyl]phenyl]benzoic acid has a molecular weight of 396.87 g/mol, XLogP of 5.11, 8 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-formylimidazol-1-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 11625408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).