3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid

C25H24N4O4 — CID 146582382

IUPAC3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid
SMILESCc1nccn1C(CC(=O)O)c1cccc(OC(=O)CC(c2ccccc2)n2ccnc2)c1
InChIInChI=1S/C25H24N4O4/c1-18-27-11-13-29(18)23(15-24(30)31)20-8-5-9-21(14-20)33-25(32)16-22(28-12-10-26-17-28)19-6-3-2-4-7-19/h2-14,17,22-23H,15-16H2,1H3,(H,30,31)
InChIKeyKWPLDMVKZSHVTG-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.04
Rot. Bonds9

About 3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid

3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid (PubChem CID 146582382) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid
PubChem CID146582382
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid
SMILESCc1nccn1C(CC(=O)O)c1cccc(OC(=O)CC(c2ccccc2)n2ccnc2)c1
InChIInChI=1S/C25H24N4O4/c1-18-27-11-13-29(18)23(15-24(30)31)20-8-5-9-21(14-20)33-25(32)16-22(28-12-10-26-17-28)19-6-3-2-4-7-19/h2-14,17,22-23H,15-16H2,1H3,(H,30,31)
InChIKeyKWPLDMVKZSHVTG-UHFFFAOYSA-N
XLogP4.04
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

quinolin-7-yl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate
CID 139543960
3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid
CID 135232097
3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate
CID 160516291
3-(5-methylimidazol-1-yl)-3-phenylpropanoic acid
CID 134371002
3-(2-methylimidazol-1-yl)-3-phenylpropan-1-amine
CID 62780394
3-(3-cyanophenyl)-3-imidazol-1-ylpropanamide
CID 67663881
2-methyl-1-(1-phenylbut-3-enyl)imidazole
CID 20595483
ethyl 4-[4-[imidazol-1-yl(phenyl)methyl]phenoxy]butanoate
CID 139612850
phenyl N-[4-[1-(2-methylimidazol-1-yl)ethyl]phenyl]carbamate
CID 171801207
1-[1-[4-(phenoxymethyl)phenyl]butyl]imidazole
CID 14514381
3-pyridin-3-yl-3-pyrrol-1-ylpropanoic acid
CID 82471434
4-oxo-4-(3-propan-2-ylphenoxy)butanoic acid
CID 94263248

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid?
The IUPAC name of 3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid (CID 146582382) is 3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid.
What is the SMILES notation for 3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid?
The canonical SMILES for 3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid is Cc1nccn1C(CC(=O)O)c1cccc(OC(=O)CC(c2ccccc2)n2ccnc2)c1.
What is the InChIKey of 3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid?
The InChIKey is KWPLDMVKZSHVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-18-27-11-13-29(18)23(15-24(30)31)20-8-5-9-21(14-20)33-25(32)16-22(28-12-10-26-17-28)19-6-3-2-4-7-19/h2-14,17,22-23H,15-16H2,1H3,(H,30,31).
What are the key properties of 3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid?
3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid has a molecular weight of 444.49 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-imidazol-1-yl-3-phenylpropanoyl)oxyphenyl]-3-(2-methylimidazol-1-yl)propanoic acid is sourced from PubChem (CID 146582382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).