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

C22H24N2O7 — CID 18168457

IUPAC(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCCOc1ccc(CN(C)C(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)cc1OC
InChIInChI=1S/C22H24N2O7/c1-4-30-19-7-5-15(9-20(19)28-3)12-23(2)21(25)8-6-16-10-18(24(26)27)11-17-13-29-14-31-22(16)17/h5-11H,4,12-14H2,1-3H3/b8-6+
InChIKeyMMVWDSOOCYUDBQ-SOFGYWHQSA-N
MW428.44 g/mol
LogP3.54
Rot. Bonds8

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

(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (PubChem CID 18168457) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
PubChem CID18168457
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCCOc1ccc(CN(C)C(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)cc1OC
InChIInChI=1S/C22H24N2O7/c1-4-30-19-7-5-15(9-20(19)28-3)12-23(2)21(25)8-6-16-10-18(24(26)27)11-17-13-29-14-31-22(16)17/h5-11H,4,12-14H2,1-3H3/b8-6+
InChIKeyMMVWDSOOCYUDBQ-SOFGYWHQSA-N
XLogP3.54
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-N-[(4-methylphenyl)methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 18092998
(E)-N-[(2-fluorophenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9091250
(E)-N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9087906
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9089677
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 8530761
4-ethoxy-N'-[(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]benzohydrazide
CID 9086485
(E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24503208
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 2481834
(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9069589
1-[3-methoxy-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methoxy]phenyl]ethanone
CID 2128201
(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 26691350
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxy-5-methylphenyl)-N-methylprop-2-enamide
CID 26444172

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (CID 18168457) is (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is CCOc1ccc(CN(C)C(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)cc1OC.
What is the InChIKey of (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The InChIKey is MMVWDSOOCYUDBQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-4-30-19-7-5-15(9-20(19)28-3)12-23(2)21(25)8-6-16-10-18(24(26)27)11-17-13-29-14-31-22(16)17/h5-11H,4,12-14H2,1-3H3/b8-6+.
What are the key properties of (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide has a molecular weight of 428.44 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is sourced from PubChem (CID 18168457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).