(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide

C17H16N2O4 — CID 26676963

IUPAC(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCCOc1ccccc1
InChIInChI=1S/C17H16N2O4/c20-17(18-12-13-23-15-7-2-1-3-8-15)11-10-14-6-4-5-9-16(14)19(21)22/h1-11H,12-13H2,(H,18,20)/b11-10+
InChIKeyWONSSVNNZVOLNS-ZHACJKMWSA-N
MW312.33 g/mol
LogP2.80
Rot. Bonds7

About (E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide

(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide (PubChem CID 26676963) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
PubChem CID26676963
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])NCCOc1ccccc1
InChIInChI=1S/C17H16N2O4/c20-17(18-12-13-23-15-7-2-1-3-8-15)11-10-14-6-4-5-9-16(14)19(21)22/h1-11H,12-13H2,(H,18,20)/b11-10+
InChIKeyWONSSVNNZVOLNS-ZHACJKMWSA-N
XLogP2.80
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methylphenoxy)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 9366323
2-phenoxyethyl (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543840
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
CID 103709018
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238
N-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 72685712
(E)-3-(2-nitrophenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]prop-2-enamide
CID 31174918
(E)-N-(2-methylprop-2-enyl)-3-(2-nitrophenyl)prop-2-enamide
CID 114618670
3-(2-nitrophenyl)-N-(2-phenylpropyl)prop-2-enamide
CID 75127327
(Z)-5-(2-nitrophenyl)-3-oxopent-4-enoic acid
CID 70083415
N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 38273653

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide (CID 26676963) is (E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCOc1ccccc1.
What is the InChIKey of (E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide?
The InChIKey is WONSSVNNZVOLNS-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-17(18-12-13-23-15-7-2-1-3-8-15)11-10-14-6-4-5-9-16(14)19(21)22/h1-11H,12-13H2,(H,18,20)/b11-10+.
What are the key properties of (E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide?
(E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide has a molecular weight of 312.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-N-(2-phenoxyethyl)prop-2-enamide is sourced from PubChem (CID 26676963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).