(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

C19H18N2O5 — CID 26691350

IUPAC(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCCc1cccc(NC(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C19H18N2O5/c1-2-13-4-3-5-16(8-13)20-18(22)7-6-14-9-17(21(23)24)10-15-11-25-12-26-19(14)15/h3-10H,2,11-12H2,1H3,(H,20,22)/b7-6+
InChIKeyPASUEGZACHPVKI-VOTSOKGWSA-N
MW354.36 g/mol
LogP3.68
Rot. Bonds5

About (E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide

(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (PubChem CID 26691350) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
PubChem CID26691350
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
SMILESCCc1cccc(NC(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)c1
InChIInChI=1S/C19H18N2O5/c1-2-13-4-3-5-16(8-13)20-18(22)7-6-14-9-17(21(23)24)10-15-11-25-12-26-19(14)15/h3-10H,2,11-12H2,1H3,(H,20,22)/b7-6+
InChIKeyPASUEGZACHPVKI-VOTSOKGWSA-N
XLogP3.68
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-phenylprop-2-enamide
CID 26687610
(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)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(4-phenylbutyl)prop-2-enamide
CID 24563609
(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 51727275
(E)-N-[2-(4-ethoxyphenoxy)phenyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24503208
(E)-N-[(1R)-1-(4-methylphenyl)propyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9091069
(E)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 9069589
(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 8529568
N-(3-ethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 844866
4-ethoxy-N'-[(E)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enoyl]benzohydrazide
CID 9086485
(Z)-3-(2-chlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 2169951
(E)-N-[2-[di(propan-2-yl)amino]ethyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 24654823

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide (CID 26691350) is (E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is CCc1cccc(NC(=O)/C=C/c2cc([N+](=O)[O-])cc3c2OCOC3)c1.
What is the InChIKey of (E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
The InChIKey is PASUEGZACHPVKI-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-2-13-4-3-5-16(8-13)20-18(22)7-6-14-9-17(21(23)24)10-15-11-25-12-26-19(14)15/h3-10H,2,11-12H2,1H3,(H,20,22)/b7-6+.
What are the key properties of (E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide?
(E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide has a molecular weight of 354.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-ethylphenyl)-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide is sourced from PubChem (CID 26691350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).