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

C17H12F2O3 — CID 9035738

IUPACmethyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2O3/c1-22-17(21)13-5-3-2-4-11(13)7-9-16(20)12-6-8-14(18)15(19)10-12/h2-10H,1H3/b9-7+
InChIKeyFJHCVQDSUBBTKN-VQHVLOKHSA-N
MW302.28 g/mol
LogP3.65
Rot. Bonds4

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

methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate (PubChem CID 9035738) has the molecular formula C17H12F2O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
PubChem CID9035738
Molecular FormulaC17H12F2O3
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Namemethyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2O3/c1-22-17(21)13-5-3-2-4-11(13)7-9-16(20)12-6-8-14(18)15(19)10-12/h2-10H,1H3/b9-7+
InChIKeyFJHCVQDSUBBTKN-VQHVLOKHSA-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

(E)-3-(2-chlorophenyl)-1-(3,4-difluorophenyl)prop-2-en-1-one
CID 7945580
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9026728
methyl 2-[(Z)-4-methoxy-3,4-dioxobut-1-enyl]benzoate
CID 11708584
(E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 47241616
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
methyl 2-[(E)-3-oxoprop-1-enyl]benzoate
CID 12656130
1-(3,4-difluorophenyl)-3-quinolin-4-ylprop-2-en-1-one
CID 71423090
methyl 2-[(E)-3-azido-3-oxoprop-1-enyl]benzoate
CID 150048479
methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate
CID 134116924
methyl 2-[(E)-2-ethoxyethenyl]benzoate
CID 146567603
(E)-3-(2-fluorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 19564972
methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate (CID 9035738) is methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccccc1/C=C/C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is FJHCVQDSUBBTKN-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H12F2O3/c1-22-17(21)13-5-3-2-4-11(13)7-9-16(20)12-6-8-14(18)15(19)10-12/h2-10H,1H3/b9-7+.
What are the key properties of methyl 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate?
methyl 2-[(E)-3-(3,4-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 2-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 9035738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).