N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide

C17H14ClFN2O2 — CID 23247284

IUPACN-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide
SMILESCC(=O)/C(=C/Nc1ccc(F)c(Cl)c1)NC(=O)c1ccccc1
InChIInChI=1S/C17H14ClFN2O2/c1-11(22)16(21-17(23)12-5-3-2-4-6-12)10-20-13-7-8-15(19)14(18)9-13/h2-10,20H,1H3,(H,21,23)/b16-10-
InChIKeyYMTUWLONAUMPOY-YBEGLDIGSA-N
MW332.76 g/mol
LogP3.75
Rot. Bonds5

About N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide

N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide (PubChem CID 23247284) has the molecular formula C17H14ClFN2O2 and a molecular weight of 332.76 g/mol. Its IUPAC name is N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide
PubChem CID23247284
Molecular FormulaC17H14ClFN2O2
Molecular Weight332.76 g/mol
Exact Mass332.07
IUPAC NameN-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide
SMILESCC(=O)/C(=C/Nc1ccc(F)c(Cl)c1)NC(=O)c1ccccc1
InChIInChI=1S/C17H14ClFN2O2/c1-11(22)16(21-17(23)12-5-3-2-4-6-12)10-20-13-7-8-15(19)14(18)9-13/h2-10,20H,1H3,(H,21,23)/b16-10-
InChIKeyYMTUWLONAUMPOY-YBEGLDIGSA-N
XLogP3.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.76
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(3-chloro-4-fluoroanilino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 46496776
ethyl (Z)-3-(3-chloro-4-fluoroanilino)-2-[(4-nitrobenzoyl)amino]prop-2-enoate
CID 46497116
N-[(Z)-1-[(4,6-dimethylpyrimidin-2-yl)amino]-3-oxobut-1-en-2-yl]benzamide
CID 23247291
2-acetamido-N-(3-chloro-4-fluorophenyl)-3-phenylprop-2-enamide
CID 4947913
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
3-[(4-tert-butylbenzoyl)amino]-N-(3-chloro-4-fluorophenyl)benzamide
CID 26166664
N-[(Z)-3-[4-[1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385185
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
CID 6209843
N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1223290
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383645
methyl (E)-2-benzamido-3-[[6-(4-chlorophenyl)sulfanyl-3-pyridinyl]amino]prop-2-enoate
CID 2801441

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide (CID 23247284) is N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide is CC(=O)/C(=C/Nc1ccc(F)c(Cl)c1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide?
The InChIKey is YMTUWLONAUMPOY-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H14ClFN2O2/c1-11(22)16(21-17(23)12-5-3-2-4-6-12)10-20-13-7-8-15(19)14(18)9-13/h2-10,20H,1H3,(H,21,23)/b16-10-.
What are the key properties of N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide?
N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide has a molecular weight of 332.76 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3-chloro-4-fluoroanilino)-3-oxobut-1-en-2-yl]benzamide is sourced from PubChem (CID 23247284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).