(4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate

C16H12ClFO2 — CID 917954

IUPAC(4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate
SMILESCc1cc(OC(=O)C=Cc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C16H12ClFO2/c1-11-10-14(7-8-15(11)17)20-16(19)9-4-12-2-5-13(18)6-3-12/h2-10H,1H3
InChIKeyQJTROAUTDHIQKS-UHFFFAOYSA-N
MW290.72 g/mol
LogP4.41
Rot. Bonds3

About (4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate

(4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate (PubChem CID 917954) has the molecular formula C16H12ClFO2 and a molecular weight of 290.72 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate
PubChem CID917954
Molecular FormulaC16H12ClFO2
Molecular Weight290.72 g/mol
Exact Mass290.05
IUPAC Name(4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate
SMILESCc1cc(OC(=O)C=Cc2ccc(F)cc2)ccc1Cl
InChIInChI=1S/C16H12ClFO2/c1-11-10-14(7-8-15(11)17)20-16(19)9-4-12-2-5-13(18)6-3-12/h2-10H,1H3
InChIKeyQJTROAUTDHIQKS-UHFFFAOYSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-methylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 917955
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 175109275
(4-fluorophenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 175109384
(4-chloro-3,5-dimethylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 917991
(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate
CID 23010742
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
(2,4-dichlorophenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 918157
(2,4-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6128285
4-[(E)-3-(4-fluorophenoxy)-3-oxoprop-1-enyl]benzoic acid
CID 142730477

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate (CID 917954) is (4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate is Cc1cc(OC(=O)C=Cc2ccc(F)cc2)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is QJTROAUTDHIQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFO2/c1-11-10-14(7-8-15(11)17)20-16(19)9-4-12-2-5-13(18)6-3-12/h2-10H,1H3.
What are the key properties of (4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate?
(4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 290.72 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 917954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).