methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate

C17H13ClFNO3 — CID 26693195

IUPACmethyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H13ClFNO3/c1-23-17(22)12-5-2-11(3-6-12)4-9-16(21)20-15-8-7-13(19)10-14(15)18/h2-10H,1H3,(H,20,21)/b9-4+
InChIKeyBOMJSKDOFOACFW-RUDMXATFSA-N
MW333.75 g/mol
LogP3.92
Rot. Bonds4

About methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate (PubChem CID 26693195) has the molecular formula C17H13ClFNO3 and a molecular weight of 333.75 g/mol. Its IUPAC name is methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate
PubChem CID26693195
Molecular FormulaC17H13ClFNO3
Molecular Weight333.75 g/mol
Exact Mass333.06
IUPAC Namemethyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C17H13ClFNO3/c1-23-17(22)12-5-2-11(3-6-12)4-9-16(21)20-15-8-7-13(19)10-14(15)18/h2-10H,1H3,(H,20,21)/b9-4+
InChIKeyBOMJSKDOFOACFW-RUDMXATFSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 53.92
H-Bond Donors ≤ 51
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-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbenzoate
CID 36928861
methyl 4-chloro-3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoate
CID 84552416
methyl 4-[(E)-3-(5-chloro-2-methoxyanilino)-3-oxoprop-1-enyl]benzoate
CID 40627752
dimethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]benzene-1,3-dicarboxylate
CID 1358416
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 16506531
N-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 875066
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
methyl 4-[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl]benzoate
CID 17391085
methyl 4-[3-(2-methoxy-5-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 3402722
methyl 4-[(E)-3-(3-fluoro-4-methylanilino)-3-oxoprop-1-enyl]benzoate
CID 26710628
N-(2-chloro-4-iodophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 1371343
(E)-N-(4-fluoro-2-methylphenyl)-3-(4-methylphenyl)prop-2-enamide
CID 8863833

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate (CID 26693195) is methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2ccc(F)cc2Cl)cc1.
What is the InChIKey of methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate?
The InChIKey is BOMJSKDOFOACFW-RUDMXATFSA-N. The full InChI is InChI=1S/C17H13ClFNO3/c1-23-17(22)12-5-2-11(3-6-12)4-9-16(21)20-15-8-7-13(19)10-14(15)18/h2-10H,1H3,(H,20,21)/b9-4+.
What are the key properties of methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate has a molecular weight of 333.75 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 26693195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).