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

C12H8ClFN2O2 — CID 116880987

IUPAC(E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ncc(-c2ccc(F)c(Cl)c2)[nH]1
InChIInChI=1S/C12H8ClFN2O2/c13-8-5-7(1-2-9(8)14)10-6-15-11(16-10)3-4-12(17)18/h1-6H,(H,15,16)(H,17,18)/b4-3+
InChIKeyKQZLHIHLULRRDP-ONEGZZNKSA-N
MW266.66 g/mol
LogP2.97
Rot. Bonds3

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

(E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid (PubChem CID 116880987) has the molecular formula C12H8ClFN2O2 and a molecular weight of 266.66 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid
PubChem CID116880987
Molecular FormulaC12H8ClFN2O2
Molecular Weight266.66 g/mol
Exact Mass266.03
IUPAC Name(E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ncc(-c2ccc(F)c(Cl)c2)[nH]1
InChIInChI=1S/C12H8ClFN2O2/c13-8-5-7(1-2-9(8)14)10-6-15-11(16-10)3-4-12(17)18/h1-6H,(H,15,16)(H,17,18)/b4-3+
InChIKeyKQZLHIHLULRRDP-ONEGZZNKSA-N
XLogP2.97
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.66
LogP ≤ 52.97
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-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid
CID 116880951
(E)-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)prop-2-enoic acid
CID 116881016
(E)-3-(5-pyridin-4-yl-1H-imidazol-2-yl)prop-2-enoic acid
CID 116881005
5-(3-chloro-4-fluorophenyl)-2-methyl-1H-imidazole
CID 116883867
N-[[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methyl]propan-2-amine
CID 60843269
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-[5-(3,5-dichlorophenyl)-2-fluorophenyl]prop-2-enoic acid
CID 134621691
5-(4-fluoro-3-methylphenyl)-1H-imidazole-2-carboxylic acid
CID 82079702
2-fluoro-5-(2-methyl-1H-imidazol-5-yl)benzoic acid
CID 115031847
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-3-chloro-4-fluorobenzamide
CID 118711465
5-(3-chloro-4-fluorophenyl)-2H-triazole-4-carboxylic acid
CID 83648852
(E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134628162

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid (CID 116880987) is (E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ncc(-c2ccc(F)c(Cl)c2)[nH]1.
What is the InChIKey of (E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid?
The InChIKey is KQZLHIHLULRRDP-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H8ClFN2O2/c13-8-5-7(1-2-9(8)14)10-6-15-11(16-10)3-4-12(17)18/h1-6H,(H,15,16)(H,17,18)/b4-3+.
What are the key properties of (E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid?
(E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid has a molecular weight of 266.66 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 116880987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).