(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

C19H16FN3O6 — CID 9426934

IUPAC(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H16FN3O6/c1-22(10-18(24)21-14-5-3-13(20)4-6-14)19(25)7-2-12-8-16-17(29-11-28-16)9-15(12)23(26)27/h2-9H,10-11H2,1H3,(H,21,24)/b7-2+
InChIKeySJUFEAATIAXSJF-FARCUNLSSA-N
MW401.35 g/mol
LogP2.57
Rot. Bonds6

About (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 9426934) has the molecular formula C19H16FN3O6 and a molecular weight of 401.35 g/mol. Its IUPAC name is (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID9426934
Molecular FormulaC19H16FN3O6
Molecular Weight401.35 g/mol
Exact Mass401.10
IUPAC Name(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H16FN3O6/c1-22(10-18(24)21-14-5-3-13(20)4-6-14)19(25)7-2-12-8-16-17(29-11-28-16)9-15(12)23(26)27/h2-9H,10-11H2,1H3,(H,21,24)/b7-2+
InChIKeySJUFEAATIAXSJF-FARCUNLSSA-N
XLogP2.57
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 9426934) is (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is CN(CC(=O)Nc1ccc(F)cc1)C(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is SJUFEAATIAXSJF-FARCUNLSSA-N. The full InChI is InChI=1S/C19H16FN3O6/c1-22(10-18(24)21-14-5-3-13(20)4-6-14)19(25)7-2-12-8-16-17(29-11-28-16)9-15(12)23(26)27/h2-9H,10-11H2,1H3,(H,21,24)/b7-2+.
What are the key properties of (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 401.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 9426934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).