2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid

C20H17FN2O2 — CID 70209224

IUPAC2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid
SMILESCc1ncc(CC=Cc2ccc(C(=O)O)c(-c3ccc(F)cc3)c2)[nH]1
InChIInChI=1S/C20H17FN2O2/c1-13-22-12-17(23-13)4-2-3-14-5-10-18(20(24)25)19(11-14)15-6-8-16(21)9-7-15/h2-3,5-12H,4H2,1H3,(H,22,23)(H,24,25)
InChIKeyMOMHVPXJUIFSKC-UHFFFAOYSA-N
MW336.37 g/mol
LogP4.48
Rot. Bonds5

About 2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid

2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid (PubChem CID 70209224) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid
PubChem CID70209224
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid
SMILESCc1ncc(CC=Cc2ccc(C(=O)O)c(-c3ccc(F)cc3)c2)[nH]1
InChIInChI=1S/C20H17FN2O2/c1-13-22-12-17(23-13)4-2-3-14-5-10-18(20(24)25)19(11-14)15-6-8-16(21)9-7-15/h2-3,5-12H,4H2,1H3,(H,22,23)(H,24,25)
InChIKeyMOMHVPXJUIFSKC-UHFFFAOYSA-N
XLogP4.48
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid (CID 70209224) is 2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid is Cc1ncc(CC=Cc2ccc(C(=O)O)c(-c3ccc(F)cc3)c2)[nH]1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid?
The InChIKey is MOMHVPXJUIFSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-13-22-12-17(23-13)4-2-3-14-5-10-18(20(24)25)19(11-14)15-6-8-16(21)9-7-15/h2-3,5-12H,4H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid?
2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid has a molecular weight of 336.37 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[3-(2-methyl-1H-imidazol-5-yl)prop-1-enyl]benzoic acid is sourced from PubChem (CID 70209224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).