2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid

C20H17FN2O2 — CID 18399531

IUPAC2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid
SMILESCn1ccnc1C/C=C/c1ccc(C(=O)O)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN2O2/c1-23-12-11-22-19(23)4-2-3-14-5-10-17(20(24)25)18(13-14)15-6-8-16(21)9-7-15/h2-3,5-13H,4H2,1H3,(H,24,25)/b3-2+
InChIKeyCOABHBTXQQYGFZ-NSCUHMNNSA-N
MW336.37 g/mol
LogP4.18
Rot. Bonds5

About 2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid

2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid (PubChem CID 18399531) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid
PubChem CID18399531
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid
SMILESCn1ccnc1C/C=C/c1ccc(C(=O)O)c(-c2ccc(F)cc2)c1
InChIInChI=1S/C20H17FN2O2/c1-23-12-11-22-19(23)4-2-3-14-5-10-17(20(24)25)18(13-14)15-6-8-16(21)9-7-15/h2-3,5-13H,4H2,1H3,(H,24,25)/b3-2+
InChIKeyCOABHBTXQQYGFZ-NSCUHMNNSA-N
XLogP4.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid (CID 18399531) is 2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid is Cn1ccnc1C/C=C/c1ccc(C(=O)O)c(-c2ccc(F)cc2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid?
The InChIKey is COABHBTXQQYGFZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-23-12-11-22-19(23)4-2-3-14-5-10-17(20(24)25)18(13-14)15-6-8-16(21)9-7-15/h2-3,5-13H,4H2,1H3,(H,24,25)/b3-2+.
What are the key properties of 2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid?
2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid has a molecular weight of 336.37 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[(E)-3-(1-methylimidazol-2-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 18399531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).