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

C18H14F2O4 — CID 7924215

IUPAC(3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCC(=O)c1cccc(OC(=O)/C=C/c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C18H14F2O4/c1-12(21)14-3-2-4-16(11-14)23-17(22)10-7-13-5-8-15(9-6-13)24-18(19)20/h2-11,18H,1H3/b10-7+
InChIKeyFYPHWFWJKXKMLR-JXMROGBWSA-N
MW332.30 g/mol
LogP4.11
Rot. Bonds6

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

(3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 7924215) has the molecular formula C18H14F2O4 and a molecular weight of 332.30 g/mol. Its IUPAC name is (3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID7924215
Molecular FormulaC18H14F2O4
Molecular Weight332.30 g/mol
Exact Mass332.09
IUPAC Name(3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCC(=O)c1cccc(OC(=O)/C=C/c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C18H14F2O4/c1-12(21)14-3-2-4-16(11-14)23-17(22)10-7-13-5-8-15(9-6-13)24-18(19)20/h2-11,18H,1H3/b10-7+
InChIKeyFYPHWFWJKXKMLR-JXMROGBWSA-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

(4-acetylphenyl) 3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 4813382
methyl 4-[(E)-3-(3-acetylphenoxy)-3-oxoprop-1-enyl]benzoate
CID 8840169
(E)-3-[4-(difluoromethoxy)phenyl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6210972
methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 78906321
(E)-1-[3-(difluoromethoxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 19541061
N-[4-[(E)-3-[3-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]acetamide
CID 8827445
(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542729
[4-(4-fluorobenzoyl)phenyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7931064
1-[4-(difluoromethoxy)phenyl]-3-[3-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 3929052
(3-fluorophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 175109275
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728
(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-methoxyphenyl)prop-2-enamide
CID 2654528

Frequently Asked Questions

What is the IUPAC name of (3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of (3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 7924215) is (3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is CC(=O)c1cccc(OC(=O)/C=C/c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of (3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is FYPHWFWJKXKMLR-JXMROGBWSA-N. The full InChI is InChI=1S/C18H14F2O4/c1-12(21)14-3-2-4-16(11-14)23-17(22)10-7-13-5-8-15(9-6-13)24-18(19)20/h2-11,18H,1H3/b10-7+.
What are the key properties of (3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
(3-acetylphenyl) (E)-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 (3-acetylphenyl) (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 7924215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).