(E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid

C15H10ClFO2 — CID 25023780

IUPAC(E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C15H10ClFO2/c16-14-9-10(2-8-15(18)19)1-7-13(14)11-3-5-12(17)6-4-11/h1-9H,(H,18,19)/b8-2+
InChIKeyFDYYVCWZNRFURU-KRXBUXKQSA-N
MW276.69 g/mol
LogP4.24
Rot. Bonds3

About (E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid (PubChem CID 25023780) has the molecular formula C15H10ClFO2 and a molecular weight of 276.69 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid
PubChem CID25023780
Molecular FormulaC15H10ClFO2
Molecular Weight276.69 g/mol
Exact Mass276.04
IUPAC Name(E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C15H10ClFO2/c16-14-9-10(2-8-15(18)19)1-7-13(14)11-3-5-12(17)6-4-11/h1-9H,(H,18,19)/b8-2+
InChIKeyFDYYVCWZNRFURU-KRXBUXKQSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid (CID 25023780) is (E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of (E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid?
The InChIKey is FDYYVCWZNRFURU-KRXBUXKQSA-N. The full InChI is InChI=1S/C15H10ClFO2/c16-14-9-10(2-8-15(18)19)1-7-13(14)11-3-5-12(17)6-4-11/h1-9H,(H,18,19)/b8-2+.
What are the key properties of (E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid has a molecular weight of 276.69 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(4-fluorophenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 25023780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).