(4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate

C16H10ClFO3 — CID 713446

IUPAC(4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=Cc1cc(Cl)ccc1OC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C16H10ClFO3/c17-13-4-7-15(12(9-13)10-19)21-16(20)8-3-11-1-5-14(18)6-2-11/h1-10H/b8-3+
InChIKeyVXUQSYPRQAPOCJ-FPYGCLRLSA-N
MW304.70 g/mol
LogP3.91
Rot. Bonds4

About (4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate

(4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 713446) has the molecular formula C16H10ClFO3 and a molecular weight of 304.70 g/mol. Its IUPAC name is (4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID713446
Molecular FormulaC16H10ClFO3
Molecular Weight304.70 g/mol
Exact Mass304.03
IUPAC Name(4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESO=Cc1cc(Cl)ccc1OC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C16H10ClFO3/c17-13-4-7-15(12(9-13)10-19)21-16(20)8-3-11-1-5-14(18)6-2-11/h1-10H/b8-3+
InChIKeyVXUQSYPRQAPOCJ-FPYGCLRLSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dichlorophenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 918157
(2,4-dichloro-6-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6231829
5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid
CID 54854829
(2,4-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6128285
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
(4-chloro-2-formylphenyl) 4-chlorobenzoate
CID 806646
[(E)-3-(4-fluorophenyl)prop-2-enoyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 11726774
(4-chloro-3-methylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 917955
(4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917954
(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337
(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232920
(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 39199925

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate (CID 713446) is (4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate is O=Cc1cc(Cl)ccc1OC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of (4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is VXUQSYPRQAPOCJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C16H10ClFO3/c17-13-4-7-15(12(9-13)10-19)21-16(20)8-3-11-1-5-14(18)6-2-11/h1-10H/b8-3+.
What are the key properties of (4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate?
(4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 304.70 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-formylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 713446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).