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

C20H20N2O8 — CID 9483449

IUPAC(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1OC
InChIInChI=1S/C20H20N2O8/c1-26-17-6-12(7-18(27-2)20(17)28-3)10-21-19(23)5-4-13-8-15-16(30-11-29-15)9-14(13)22(24)25/h4-9H,10-11H2,1-3H3,(H,21,23)/b5-4+
InChIKeyBQVNVKCTXFRVDO-SNAWJCMRSA-N
MW416.39 g/mol
LogP2.68
Rot. Bonds8

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

(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide (PubChem CID 9483449) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
PubChem CID9483449
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Name(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
SMILESCOc1cc(CNC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1OC
InChIInChI=1S/C20H20N2O8/c1-26-17-6-12(7-18(27-2)20(17)28-3)10-21-19(23)5-4-13-8-15-16(30-11-29-15)9-14(13)22(24)25/h4-9H,10-11H2,1-3H3,(H,21,23)/b5-4+
InChIKeyBQVNVKCTXFRVDO-SNAWJCMRSA-N
XLogP2.68
TPSA118.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(E)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9209740
(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9034422
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483458
3,4,5-trimethoxy-N-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 2592613
dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 27667592
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
(E)-3-(2-methoxy-5-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483464
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716519
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8958822

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide (CID 9483449) is (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide is COc1cc(CNC(=O)/C=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc(OC)c1OC.
What is the InChIKey of (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
The InChIKey is BQVNVKCTXFRVDO-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-26-17-6-12(7-18(27-2)20(17)28-3)10-21-19(23)5-4-13-8-15-16(30-11-29-15)9-14(13)22(24)25/h4-9H,10-11H2,1-3H3,(H,21,23)/b5-4+.
What are the key properties of (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide?
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide has a molecular weight of 416.39 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 9483449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).