methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate

C17H12F2O3 — CID 17391085

IUPACmethyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H12F2O3/c1-22-17(21)12-5-2-11(3-6-12)4-9-16(20)14-8-7-13(18)10-15(14)19/h2-10H,1H3/b9-4+
InChIKeyUMHCUZISAKMHIB-RUDMXATFSA-N
MW302.28 g/mol
LogP3.65
Rot. Bonds4

About methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate (PubChem CID 17391085) has the molecular formula C17H12F2O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
PubChem CID17391085
Molecular FormulaC17H12F2O3
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Namemethyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H12F2O3/c1-22-17(21)12-5-2-11(3-6-12)4-9-16(20)14-8-7-13(18)10-15(14)19/h2-10H,1H3/b9-4+
InChIKeyUMHCUZISAKMHIB-RUDMXATFSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-3-[2-(dimethylamino)-4-fluorophenyl]-3-oxoprop-1-enyl]benzoate
CID 75535915
4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 8826837
(E)-1-(2,4-difluorophenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 8826849
(E)-1-(2,4-difluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 8826833
methyl 5-[3-[[4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoyl]amino]phenyl]-1,2-oxazole-3-carboxylate
CID 164610581
1-(2,4-difluorophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 75849641
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 75849640
methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate
CID 26693195
1-(2,4-difluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 75849637
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 7945623
methyl 4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 2844299
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate (CID 17391085) is methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is UMHCUZISAKMHIB-RUDMXATFSA-N. The full InChI is InChI=1S/C17H12F2O3/c1-22-17(21)12-5-2-11(3-6-12)4-9-16(20)14-8-7-13(18)10-15(14)19/h2-10H,1H3/b9-4+.
What are the key properties of methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 302.28 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 17391085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).