(E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one

C16H12ClFO — CID 39373680

IUPAC(E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cccc(Cl)c2)ccc1F
InChIInChI=1S/C16H12ClFO/c1-11-9-13(6-7-15(11)18)16(19)8-5-12-3-2-4-14(17)10-12/h2-10H,1H3/b8-5+
InChIKeyXUKYTIGEGCUIQT-VMPITWQZSA-N
MW274.72 g/mol
LogP4.68
Rot. Bonds3

About (E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one

(E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one (PubChem CID 39373680) has the molecular formula C16H12ClFO and a molecular weight of 274.72 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
PubChem CID39373680
Molecular FormulaC16H12ClFO
Molecular Weight274.72 g/mol
Exact Mass274.06
IUPAC Name(E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
SMILESCc1cc(C(=O)/C=C/c2cccc(Cl)c2)ccc1F
InChIInChI=1S/C16H12ClFO/c1-11-9-13(6-7-15(11)18)16(19)8-5-12-3-2-4-14(17)10-12/h2-10H,1H3/b8-5+
InChIKeyXUKYTIGEGCUIQT-VMPITWQZSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 8826736
(E)-3-(3-chlorophenyl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5377001
(E)-1-(4-fluoro-3-methylphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 39369358
4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 82640426
(E)-3-(3-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 75359479
(E)-1-(3-aminophenyl)-3-(3-chlorophenyl)prop-2-en-1-one
CID 155817920
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253
[4-[(E)-3-(3-chlorophenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 6141383
1-(3-chloro-4-methylphenyl)-3-phenylprop-2-en-1-one
CID 162367037
3-(3-chlorophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4079633
(E)-3-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 122414135
3-[4-[3-(3-chlorophenyl)-3-oxoprop-1-enyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
CID 73031043

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one (CID 39373680) is (E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2cccc(Cl)c2)ccc1F.
What is the InChIKey of (E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one?
The InChIKey is XUKYTIGEGCUIQT-VMPITWQZSA-N. The full InChI is InChI=1S/C16H12ClFO/c1-11-9-13(6-7-15(11)18)16(19)8-5-12-3-2-4-14(17)10-12/h2-10H,1H3/b8-5+.
What are the key properties of (E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one?
(E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one has a molecular weight of 274.72 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 39373680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).