3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid

C13H13ClN2O2 — CID 82486458

IUPAC3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCn1ccnc1C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-16-7-6-15-13(16)11(8-12(17)18)9-2-4-10(14)5-3-9/h2-7,11H,8H2,1H3,(H,17,18)
InChIKeyLELKVAGZTXCMOM-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.68
Rot. Bonds4

About 3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid

3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid (PubChem CID 82486458) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid
PubChem CID82486458
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCn1ccnc1C(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-16-7-6-15-13(16)11(8-12(17)18)9-2-4-10(14)5-3-9/h2-7,11H,8H2,1H3,(H,17,18)
InChIKeyLELKVAGZTXCMOM-UHFFFAOYSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
(3S)-3-[4-[[3-(5-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
CID 15603843
2-(4-chlorophenyl)-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 9247935
3-(3-bromo-4-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 116834204
3-(3-methoxyphenyl)-3-(1-methylimidazol-2-yl)propanoic acid
CID 82484426
5-chloro-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-2-carboxamide
CID 25344825
1-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(1-phenylethyl)urea
CID 42954342
(2R)-2-amino-N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide;hydrochloride
CID 119273847
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide
CID 43048455
2-benzylsulfanyl-N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25338698
1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36961553
1-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 94149099

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid (CID 82486458) is 3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid is Cn1ccnc1C(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid?
The InChIKey is LELKVAGZTXCMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-16-7-6-15-13(16)11(8-12(17)18)9-2-4-10(14)5-3-9/h2-7,11H,8H2,1H3,(H,17,18).
What are the key properties of 3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid?
3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid has a molecular weight of 264.71 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)propanoic acid is sourced from PubChem (CID 82486458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).