(2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate

C17H12F2O3 — CID 122218222

IUPAC(2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate
SMILESCC(=O)c1ccccc1OC(=O)/C=C/c1cc(F)cc(F)c1
InChIInChI=1S/C17H12F2O3/c1-11(20)15-4-2-3-5-16(15)22-17(21)7-6-12-8-13(18)10-14(19)9-12/h2-10H,1H3/b7-6+
InChIKeyWCMIIHLYBDUYNX-VOTSOKGWSA-N
MW302.28 g/mol
LogP3.79
Rot. Bonds4

About (2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate

(2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate (PubChem CID 122218222) has the molecular formula C17H12F2O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is (2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate
PubChem CID122218222
Molecular FormulaC17H12F2O3
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name(2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate
SMILESCC(=O)c1ccccc1OC(=O)/C=C/c1cc(F)cc(F)c1
InChIInChI=1S/C17H12F2O3/c1-11(20)15-4-2-3-5-16(15)22-17(21)7-6-12-8-13(18)10-14(19)9-12/h2-10H,1H3/b7-6+
InChIKeyWCMIIHLYBDUYNX-VOTSOKGWSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-acetylphenyl) 3-methylbut-2-enoate
CID 86069754
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6232920
[2-(piperidine-1-carbonyl)phenyl] 3-(4-fluorophenyl)prop-2-enoate
CID 4239004
1-[2-[2-(3,5-difluorophenoxy)ethoxy]phenyl]ethanone
CID 62400880
(2-methoxyphenyl) (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 26688230
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 8778589
(4-iodophenyl) (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7924352
(4-acetylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917641
(2,4-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6128285
1-(2-prop-1-en-2-yloxyphenyl)ethanone
CID 118199787

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate?
The IUPAC name of (2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate (CID 122218222) is (2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate.
What is the SMILES notation for (2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate?
The canonical SMILES for (2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate is CC(=O)c1ccccc1OC(=O)/C=C/c1cc(F)cc(F)c1.
What is the InChIKey of (2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate?
The InChIKey is WCMIIHLYBDUYNX-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H12F2O3/c1-11(20)15-4-2-3-5-16(15)22-17(21)7-6-12-8-13(18)10-14(19)9-12/h2-10H,1H3/b7-6+.
What are the key properties of (2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate?
(2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate has a molecular weight of 302.28 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) (E)-3-(3,5-difluorophenyl)prop-2-enoate is sourced from PubChem (CID 122218222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).