(E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid

C19H15ClN2O2 — CID 58740787

IUPAC(E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2nc(-c3ccccc3)c(Cl)[nH]2)cc1
InChIInChI=1S/C19H15ClN2O2/c20-19-18(15-4-2-1-3-5-15)21-16(22-19)12-14-8-6-13(7-9-14)10-11-17(23)24/h1-11H,12H2,(H,21,22)(H,23,24)/b11-10+
InChIKeyICLBYXBWLYQRNT-ZHACJKMWSA-N
MW338.79 g/mol
LogP4.42
Rot. Bonds5

About (E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid (PubChem CID 58740787) has the molecular formula C19H15ClN2O2 and a molecular weight of 338.79 g/mol. Its IUPAC name is (E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid
PubChem CID58740787
Molecular FormulaC19H15ClN2O2
Molecular Weight338.79 g/mol
Exact Mass338.08
IUPAC Name(E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2nc(-c3ccccc3)c(Cl)[nH]2)cc1
InChIInChI=1S/C19H15ClN2O2/c20-19-18(15-4-2-1-3-5-15)21-16(22-19)12-14-8-6-13(7-9-14)10-11-17(23)24/h1-11H,12H2,(H,21,22)(H,23,24)/b11-10+
InChIKeyICLBYXBWLYQRNT-ZHACJKMWSA-N
XLogP4.42
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]methyl]phenyl]prop-2-enoic acid
CID 58740600
(E)-3-[4-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]phenyl]prop-2-enoic acid;hydrochloride
CID 159218702
3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
CID 85135187
(E)-3-[4-[(5-acetyl-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 58740807
(E)-3-(2,4-diphenyl-1H-imidazol-5-yl)prop-2-enoic acid
CID 139657150
(Z)-3-phenylprop-2-enoic acid
CID 5372954
(E)-3-[4-[(1-benzylbenzimidazol-2-yl)methyl]phenyl]prop-2-enoic acid
CID 58740516
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid (CID 58740787) is (E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cc2nc(-c3ccccc3)c(Cl)[nH]2)cc1.
What is the InChIKey of (E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid?
The InChIKey is ICLBYXBWLYQRNT-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H15ClN2O2/c20-19-18(15-4-2-1-3-5-15)21-16(22-19)12-14-8-6-13(7-9-14)10-11-17(23)24/h1-11H,12H2,(H,21,22)(H,23,24)/b11-10+.
What are the key properties of (E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid has a molecular weight of 338.79 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(5-chloro-4-phenyl-1H-imidazol-2-yl)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 58740787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).