2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid

C18H22N2O5 — CID 139628222

IUPAC2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid
SMILESCCCCc1ncc(C(=O)O)n1Cc1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C18H22N2O5/c1-4-5-6-16-19-10-14(17(21)22)20(16)11-13-8-7-12(18(23)25-3)9-15(13)24-2/h7-10H,4-6,11H2,1-3H3,(H,21,22)
InChIKeyYWBGLXGKOOPDRQ-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.77
Rot. Bonds8

About 2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid

2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid (PubChem CID 139628222) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid
PubChem CID139628222
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid
SMILESCCCCc1ncc(C(=O)O)n1Cc1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C18H22N2O5/c1-4-5-6-16-19-10-14(17(21)22)20(16)11-13-8-7-12(18(23)25-3)9-15(13)24-2/h7-10H,4-6,11H2,1-3H3,(H,21,22)
InChIKeyYWBGLXGKOOPDRQ-UHFFFAOYSA-N
XLogP2.77
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
CID 19919877
(E)-2-benzyl-3-[2-butyl-3-[(4-methoxycarbonylphenyl)methyl]imidazol-4-yl]prop-2-enoic acid
CID 67849095
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
[(2-methoxy-4-methoxycarbonylphenyl)methylamino]carbamic acid
CID 166681453
4-[[2-butyl-5-(1-carboxyethenyl)imidazol-1-yl]methyl]benzoic acid
CID 22464021
methyl 4-[[5-[benzyl(2H-tetrazol-5-yl)carbamoyl]-2-butylimidazol-1-yl]methyl]benzoate
CID 15231685
methyl 4-[[2-butyl-5-[(3-butyl-2,5-dioxoimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]-3-chlorobenzoate
CID 67787053
ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]-3-chlorobenzoate
CID 19936789
methyl 4-[[2-butyl-5-[(2-methylphenyl)methyl-(2H-tetrazol-5-yl)carbamoyl]imidazol-1-yl]methyl]benzoate
CID 139628193
methyl 4-(2-aminoethyl)-3-methoxybenzoate;hydrochloride
CID 67396298
[2-butyl-3-[(2-chlorophenyl)methyl]imidazol-4-yl] benzoate
CID 23191507
methyl 4-[[2-butyl-5-[(Z)-(1-butyl-2,5-dioxo-3-pentylimidazolidin-4-ylidene)methyl]imidazol-1-yl]methyl]benzoate
CID 10413944

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid (CID 139628222) is 2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid is CCCCc1ncc(C(=O)O)n1Cc1ccc(C(=O)OC)cc1OC.
What is the InChIKey of 2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid?
The InChIKey is YWBGLXGKOOPDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-4-5-6-16-19-10-14(17(21)22)20(16)11-13-8-7-12(18(23)25-3)9-15(13)24-2/h7-10H,4-6,11H2,1-3H3,(H,21,22).
What are the key properties of 2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid?
2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 139628222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).