2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid

C20H18N2O5 — CID 157433227

IUPAC2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid
SMILESCOc1ccc(C(C(C(=O)O)C(=O)O)n2cnc(-c3ccccc3)c2)cc1
InChIInChI=1S/C20H18N2O5/c1-27-15-9-7-14(8-10-15)18(17(19(23)24)20(25)26)22-11-16(21-12-22)13-5-3-2-4-6-13/h2-12,17-18H,1H3,(H,23,24)(H,25,26)
InChIKeyBQUHGXAWADVFKB-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.93
Rot. Bonds7

About 2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid

2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid (PubChem CID 157433227) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid
PubChem CID157433227
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid
SMILESCOc1ccc(C(C(C(=O)O)C(=O)O)n2cnc(-c3ccccc3)c2)cc1
InChIInChI=1S/C20H18N2O5/c1-27-15-9-7-14(8-10-15)18(17(19(23)24)20(25)26)22-11-16(21-12-22)13-5-3-2-4-6-13/h2-12,17-18H,1H3,(H,23,24)(H,25,26)
InChIKeyBQUHGXAWADVFKB-UHFFFAOYSA-N
XLogP2.93
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methoxyphenyl)-1-(4-phenylimidazol-1-yl)prop-2-en-1-one
CID 101143613
2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555
methyl 7-methoxy-2-phenylimidazo[1,2-a]pyridine-5-carboxylate
CID 42609556
(4-methoxyphenyl)-(4-phenyltriazol-2-yl)methanone
CID 134126257
2-(4-methoxyphenyl)-4,6-diphenylpyrimidine
CID 12706669
bis(4-phenylimidazol-1-yl) butanedioate
CID 175499133
(2R)-2-hydroxy-2-(4-methoxyphenyl)acetic acid
CID 6951708
1-[bis(4-methoxyphenyl)methyl]-4-phenylbenzene
CID 134976312
(2R)-2-amino-3-(6-methoxy-2-phenylquinolin-4-yl)sulfanylpropanoic acid
CID 95185798
2-amino-3-(6-methoxy-2-phenylquinolin-4-yl)sulfanylpropanoic acid
CID 53334919
3-(4-methoxyphenyl)-1-phenyl-N-propan-2-ylpyrazole-5-carboxamide
CID 812061
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzoate
CID 1061728

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid?
The IUPAC name of 2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid (CID 157433227) is 2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid is COc1ccc(C(C(C(=O)O)C(=O)O)n2cnc(-c3ccccc3)c2)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid?
The InChIKey is BQUHGXAWADVFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-27-15-9-7-14(8-10-15)18(17(19(23)24)20(25)26)22-11-16(21-12-22)13-5-3-2-4-6-13/h2-12,17-18H,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid?
2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid has a molecular weight of 366.37 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)-(4-phenylimidazol-1-yl)methyl]propanedioic acid is sourced from PubChem (CID 157433227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).