N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

C25H21FN2O4 — CID 98441363

IUPACN-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)Nc2ccc(F)cc2)cc1C
InChIInChI=1S/C25H21FN2O4/c1-15-3-5-18(11-16(15)2)24(29)28-21(25(30)27-20-8-6-19(26)7-9-20)12-17-4-10-22-23(13-17)32-14-31-22/h3-13H,14H2,1-2H3,(H,27,30)(H,28,29)/b21-12+
InChIKeyGQDNCWATPWJUIQ-CIAFOILYSA-N
MW432.45 g/mol
LogP4.58
Rot. Bonds5

About N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide

N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide (PubChem CID 98441363) has the molecular formula C25H21FN2O4 and a molecular weight of 432.45 g/mol. Its IUPAC name is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
PubChem CID98441363
Molecular FormulaC25H21FN2O4
Molecular Weight432.45 g/mol
Exact Mass432.15
IUPAC NameN-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)Nc2ccc(F)cc2)cc1C
InChIInChI=1S/C25H21FN2O4/c1-15-3-5-18(11-16(15)2)24(29)28-21(25(30)27-20-8-6-19(26)7-9-20)12-17-4-10-22-23(13-17)32-14-31-22/h3-13H,14H2,1-2H3,(H,27,30)(H,28,29)/b21-12+
InChIKeyGQDNCWATPWJUIQ-CIAFOILYSA-N
XLogP4.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-bromo-3-methylanilino)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 45105677
(E)-2-acetamido-3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)prop-2-enamide
CID 92913861
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270412
ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2270793
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
3-[[3-(1,3-benzodioxol-5-yl)-2-[(3-bromobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 5077084
N-[4-(4-fluoroanilino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112986861
(2R)-2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]propanoic acid
CID 92650760
(Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-methylbenzoyl)amino]prop-2-enoic acid
CID 5399941
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-(2,2-dimethylhydrazinyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6019913
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-(2-phenylhydrazinyl)prop-1-en-2-yl]benzamide
CID 5466767

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide?
The IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide (CID 98441363) is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)N/C(=C/c2ccc3c(c2)OCO3)C(=O)Nc2ccc(F)cc2)cc1C.
What is the InChIKey of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide?
The InChIKey is GQDNCWATPWJUIQ-CIAFOILYSA-N. The full InChI is InChI=1S/C25H21FN2O4/c1-15-3-5-18(11-16(15)2)24(29)28-21(25(30)27-20-8-6-19(26)7-9-20)12-17-4-10-22-23(13-17)32-14-31-22/h3-13H,14H2,1-2H3,(H,27,30)(H,28,29)/b21-12+.
What are the key properties of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide?
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide has a molecular weight of 432.45 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide is sourced from PubChem (CID 98441363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).