2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid

C29H29ClN2O5S — CID 54128204

IUPAC2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(COC)c2sccc2C(=O)O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C29H29ClN2O5S/c1-3-4-10-24-31-27(30)25(23(17-37-2)26-21(28(33)34)13-14-38-26)32(24)16-18-11-12-20(22(15-18)29(35)36)19-8-6-5-7-9-19/h5-9,11-15,23H,3-4,10,16-17H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyNSLTTYSMHZDDMF-UHFFFAOYSA-N
MW553.08 g/mol
LogP6.83
Rot. Bonds12

About 2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid

2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid (PubChem CID 54128204) has the molecular formula C29H29ClN2O5S and a molecular weight of 553.08 g/mol. Its IUPAC name is 2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid
PubChem CID54128204
Molecular FormulaC29H29ClN2O5S
Molecular Weight553.08 g/mol
Exact Mass552.15
IUPAC Name2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(COC)c2sccc2C(=O)O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C29H29ClN2O5S/c1-3-4-10-24-31-27(30)25(23(17-37-2)26-21(28(33)34)13-14-38-26)32(24)16-18-11-12-20(22(15-18)29(35)36)19-8-6-5-7-9-19/h5-9,11-15,23H,3-4,10,16-17H2,1-2H3,(H,33,34)(H,35,36)
InChIKeyNSLTTYSMHZDDMF-UHFFFAOYSA-N
XLogP6.83
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.08
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate
CID 67817026
5-[[6-(butanoylamino)-2-butylbenzimidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 67864890
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid
CID 23352165
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
CID 10046848
methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate
CID 19434464
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 174358857
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride
CID 174358856
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
[2-butyl-5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol
CID 67680027
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 66577179

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid (CID 54128204) is 2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid is CCCCc1nc(Cl)c(C(COC)c2sccc2C(=O)O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid?
The InChIKey is NSLTTYSMHZDDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O5S/c1-3-4-10-24-31-27(30)25(23(17-37-2)26-21(28(33)34)13-14-38-26)32(24)16-18-11-12-20(22(15-18)29(35)36)19-8-6-5-7-9-19/h5-9,11-15,23H,3-4,10,16-17H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid?
2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid has a molecular weight of 553.08 g/mol, XLogP of 6.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]-5-chloroimidazol-4-yl]-2-methoxyethyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 54128204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).