(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

C20H18FN3O6 — CID 9089677

IUPAC(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C20H18FN3O6/c1-23(10-18(25)22-16-5-3-15(21)4-6-16)19(26)7-2-13-8-17(24(27)28)9-14-11-29-12-30-20(13)14/h2-9H,10-12H2,1H3,(H,22,25)/b7-2+
InChIKeyWXPBPNVEUPIBPO-FARCUNLSSA-N
MW415.38 g/mol
LogP2.71
Rot. Bonds6

About (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (PubChem CID 9089677) has the molecular formula C20H18FN3O6 and a molecular weight of 415.38 g/mol. Its IUPAC name is (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
PubChem CID9089677
Molecular FormulaC20H18FN3O6
Molecular Weight415.38 g/mol
Exact Mass415.12
IUPAC Name(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C20H18FN3O6/c1-23(10-18(25)22-16-5-3-15(21)4-6-16)19(26)7-2-13-8-17(24(27)28)9-14-11-29-12-30-20(13)14/h2-9H,10-12H2,1H3,(H,22,25)/b7-2+
InChIKeyWXPBPNVEUPIBPO-FARCUNLSSA-N
XLogP2.71
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.71
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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Related Compounds

(E)-N-[(2-fluorophenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9091250
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9426934
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-phenylprop-2-enamide
CID 26687610
(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 18168457
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 17450696
(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 26691350
(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24654823
N-(3-methoxyphenyl)-2-[methyl-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]amino]acetamide
CID 8555182
(E)-N-[(1R)-1-(4-methylphenyl)propyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9091069
(E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24503208
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide
CID 24563609
(E)-3-(2,3-dimethoxyphenyl)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9441423

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (CID 9089677) is (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is CN(CC(=O)Nc1ccc(F)cc1)C(=O)/C=C/c1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The InChIKey is WXPBPNVEUPIBPO-FARCUNLSSA-N. The full InChI is InChI=1S/C20H18FN3O6/c1-23(10-18(25)22-16-5-3-15(21)4-6-16)19(26)7-2-13-8-17(24(27)28)9-14-11-29-12-30-20(13)14/h2-9H,10-12H2,1H3,(H,22,25)/b7-2+.
What are the key properties of (E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide has a molecular weight of 415.38 g/mol, XLogP of 2.71, 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-4H-1,3-benzodioxin-8-yl)prop-2-enamide is sourced from PubChem (CID 9089677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).