(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C18H14F2O4 — CID 4813382

IUPAC(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCC(=O)c1ccc(OC(=O)C=Cc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C18H14F2O4/c1-12(21)14-5-9-15(10-6-14)23-17(22)11-4-13-2-7-16(8-3-13)24-18(19)20/h2-11,18H,1H3
InChIKeyFWLMANGXZKQJLS-UHFFFAOYSA-N
MW332.30 g/mol
LogP4.11
Rot. Bonds6

About (4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate

(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 4813382) has the molecular formula C18H14F2O4 and a molecular weight of 332.30 g/mol. Its IUPAC name is (4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID4813382
Molecular FormulaC18H14F2O4
Molecular Weight332.30 g/mol
Exact Mass332.09
IUPAC Name(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCC(=O)c1ccc(OC(=O)C=Cc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C18H14F2O4/c1-12(21)14-5-9-15(10-6-14)23-17(22)11-4-13-2-7-16(8-3-13)24-18(19)20/h2-11,18H,1H3
InChIKeyFWLMANGXZKQJLS-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7924215
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
[4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7931064
(4-acetylphenyl) (E)-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 19181737
methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321
(4-acetylphenyl) (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7741057
methyl 4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzoate
CID 4811100
(4-acetylphenyl) (E)-3-(4-heptoxyphenyl)prop-2-enoate
CID 43833921
methyl 4-[3-[4-(difluoromethoxy)phenyl]prop-2-enoyloxymethyl]benzoate
CID 3503930
1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57234047
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of (4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 4813382) is (4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is CC(=O)c1ccc(OC(=O)C=Cc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of (4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is FWLMANGXZKQJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2O4/c1-12(21)14-5-9-15(10-6-14)23-17(22)11-4-13-2-7-16(8-3-13)24-18(19)20/h2-11,18H,1H3.
What are the key properties of (4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 332.30 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 4813382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).