1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one

C16H12F2O2 — CID 162367051

IUPAC1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1cc(F)c(F)cc1C(=O)C=Cc1ccccc1
InChIInChI=1S/C16H12F2O2/c1-20-16-10-14(18)13(17)9-12(16)15(19)8-7-11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyJESVTDJIQDGFGH-UHFFFAOYSA-N
MW274.27 g/mol
LogP3.87
Rot. Bonds4

About 1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one

1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one (PubChem CID 162367051) has the molecular formula C16H12F2O2 and a molecular weight of 274.27 g/mol. Its IUPAC name is 1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one
PubChem CID162367051
Molecular FormulaC16H12F2O2
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one
SMILESCOc1cc(F)c(F)cc1C(=O)C=Cc1ccccc1
InChIInChI=1S/C16H12F2O2/c1-20-16-10-14(18)13(17)9-12(16)15(19)8-7-11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyJESVTDJIQDGFGH-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-chlorophenyl)prop-2-enoyl]-2,4-dimethoxybenzoic acid
CID 54361582
(E)-1-(2-fluorophenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-en-1-one
CID 8855882
[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 3550111
(E)-1-(5-fluoro-2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one
CID 178046170
(E)-1-(5-methoxy-1,3-benzoxathiol-6-yl)-3-phenylprop-2-en-1-one
CID 50903027
(Z)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92997690
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
(E)-3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9033187
(E)-1-(4-chloro-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 146010544
(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 166437631
1-(2,4-dimethoxyphenyl)-3-[3-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 4203282
(E)-1-(2,4-dimethoxyphenyl)-3-[3-[(E)-3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 6035620

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one?
The IUPAC name of 1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one (CID 162367051) is 1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for 1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one is COc1cc(F)c(F)cc1C(=O)C=Cc1ccccc1.
What is the InChIKey of 1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one?
The InChIKey is JESVTDJIQDGFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O2/c1-20-16-10-14(18)13(17)9-12(16)15(19)8-7-11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of 1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one?
1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one has a molecular weight of 274.27 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-difluoro-2-methoxyphenyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 162367051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).