(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide

C19H13ClF3NO4 — CID 9187496

IUPAC(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCC(=O)/C(=C\c1cc(Cl)c2c(c1)OCO2)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H13ClF3NO4/c1-10(25)12(6-11-7-14(20)17-16(8-11)27-9-28-17)18(26)24-15-5-3-2-4-13(15)19(21,22)23/h2-8H,9H2,1H3,(H,24,26)/b12-6+
InChIKeyTWHPTOGGPAOQRW-WUXMJOGZSA-N
MW411.76 g/mol
LogP4.70
Rot. Bonds4

About (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide

(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide (PubChem CID 9187496) has the molecular formula C19H13ClF3NO4 and a molecular weight of 411.76 g/mol. Its IUPAC name is (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
PubChem CID9187496
Molecular FormulaC19H13ClF3NO4
Molecular Weight411.76 g/mol
Exact Mass411.05
IUPAC Name(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
SMILESCC(=O)/C(=C\c1cc(Cl)c2c(c1)OCO2)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H13ClF3NO4/c1-10(25)12(6-11-7-14(20)17-16(8-11)27-9-28-17)18(26)24-15-5-3-2-4-13(15)19(21,22)23/h2-8H,9H2,1H3,(H,24,26)/b12-6+
InChIKeyTWHPTOGGPAOQRW-WUXMJOGZSA-N
XLogP4.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.76
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865341
(2E)-3-oxo-2-(thiophen-3-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865458
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047226
(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865538
(2E)-3-oxo-2-(thiophen-2-ylmethylidene)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865261
(2E)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide
CID 8865392
N-tert-butyl-2-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
CID 98932077
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 11341868
2-[(3,5-dichlorophenyl)methylidene]-N,N'-bis[2-morpholin-4-yl-3-(trifluoromethyl)phenyl]propanediamide
CID 87785950
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(2-fluoro-5-methylphenyl)prop-2-enamide
CID 26701072
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 46799380

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide (CID 9187496) is (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide is CC(=O)/C(=C\c1cc(Cl)c2c(c1)OCO2)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide?
The InChIKey is TWHPTOGGPAOQRW-WUXMJOGZSA-N. The full InChI is InChI=1S/C19H13ClF3NO4/c1-10(25)12(6-11-7-14(20)17-16(8-11)27-9-28-17)18(26)24-15-5-3-2-4-13(15)19(21,22)23/h2-8H,9H2,1H3,(H,24,26)/b12-6+.
What are the key properties of (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide?
(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide has a molecular weight of 411.76 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3-oxo-N-[2-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 9187496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).