(E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide

C17H13ClFNO2 — CID 896275

IUPAC(E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C=C/c2c(F)cccc2Cl)c1
InChIInChI=1S/C17H13ClFNO2/c1-11(21)12-4-2-5-13(10-12)20-17(22)9-8-14-15(18)6-3-7-16(14)19/h2-10H,1H3,(H,20,22)/b9-8+
InChIKeyGITDFYROBCOSBD-CMDGGOBGSA-N
MW317.75 g/mol
LogP4.33
Rot. Bonds4

About (E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide

(E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide (PubChem CID 896275) has the molecular formula C17H13ClFNO2 and a molecular weight of 317.75 g/mol. Its IUPAC name is (E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
PubChem CID896275
Molecular FormulaC17H13ClFNO2
Molecular Weight317.75 g/mol
Exact Mass317.06
IUPAC Name(E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C=C/c2c(F)cccc2Cl)c1
InChIInChI=1S/C17H13ClFNO2/c1-11(21)12-4-2-5-13(10-12)20-17(22)9-8-14-15(18)6-3-7-16(14)19/h2-10H,1H3,(H,20,22)/b9-8+
InChIKeyGITDFYROBCOSBD-CMDGGOBGSA-N
XLogP4.33
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 6105621
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-methylphenyl)prop-2-enamide
CID 6031428
3-(2-chloro-6-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 898451
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 27666802
3-(2,6-dichlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 732081
(E)-N-[4-(acetylsulfamoyl)phenyl]-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 6261465
(E)-3-(2-chloro-6-fluorophenyl)-N-[6-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2-pyridinyl]prop-2-enamide
CID 6165611
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 6282671
(E)-3-(2-chloro-6-fluorophenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6138272
(E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 6282453
methyl 5-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-2,4-difluorobenzoate
CID 24659361

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide (CID 896275) is (E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide is CC(=O)c1cccc(NC(=O)/C=C/c2c(F)cccc2Cl)c1.
What is the InChIKey of (E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
The InChIKey is GITDFYROBCOSBD-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H13ClFNO2/c1-11(21)12-4-2-5-13(10-12)20-17(22)9-8-14-15(18)6-3-7-16(14)19/h2-10H,1H3,(H,20,22)/b9-8+.
What are the key properties of (E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide?
(E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide has a molecular weight of 317.75 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-acetylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 896275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).