(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one

C16H12F2O2 — CID 52643172

IUPAC(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2cc(F)ccc2F)c1
InChIInChI=1S/C16H12F2O2/c1-20-14-4-2-3-12(10-14)16(19)8-5-11-9-13(17)6-7-15(11)18/h2-10H,1H3/b8-5+
InChIKeyZVJWYQBLWYWLJH-VMPITWQZSA-N
MW274.27 g/mol
LogP3.87
Rot. Bonds4

About (E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one

(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one (PubChem CID 52643172) has the molecular formula C16H12F2O2 and a molecular weight of 274.27 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
PubChem CID52643172
Molecular FormulaC16H12F2O2
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
SMILESCOc1cccc(C(=O)/C=C/c2cc(F)ccc2F)c1
InChIInChI=1S/C16H12F2O2/c1-20-14-4-2-3-12(10-14)16(19)8-5-11-9-13(17)6-7-15(11)18/h2-10H,1H3/b8-5+
InChIKeyZVJWYQBLWYWLJH-VMPITWQZSA-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

3-(2,5-difluorophenyl)-1-(3-ethoxyphenyl)prop-2-en-1-one
CID 75937701
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
(E)-3-(2,4-difluoroanilino)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2179083
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
(E)-1-(4-fluoro-3-methylphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 39369358
(E)-1-(3-methoxyphenyl)-3-(2,3,5-trimethoxyphenyl)prop-2-en-1-one
CID 70016951
3-(2,5-difluorophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 75890602
(E)-3-[5-[(2,4-difluorophenoxy)methyl]furan-2-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 19560630
methyl (E)-3-(2,5-difluorophenyl)prop-2-enoate
CID 53338930
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one (CID 52643172) is (E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one is COc1cccc(C(=O)/C=C/c2cc(F)ccc2F)c1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
The InChIKey is ZVJWYQBLWYWLJH-VMPITWQZSA-N. The full InChI is InChI=1S/C16H12F2O2/c1-20-14-4-2-3-12(10-14)16(19)8-5-11-9-13(17)6-7-15(11)18/h2-10H,1H3/b8-5+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one?
(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-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 (E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 52643172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).