(E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide

C20H20N2O5 — CID 46803009

IUPAC(E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C20H20N2O5/c23-20(11-10-15-5-1-2-9-19(15)22(24)25)21-16-6-3-7-17(13-16)27-14-18-8-4-12-26-18/h1-3,5-7,9-11,13,18H,4,8,12,14H2,(H,21,23)/b11-10+
InChIKeyCDHIVDOEWIOWKJ-ZHACJKMWSA-N
MW368.39 g/mol
LogP3.80
Rot. Bonds7

About (E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide

(E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 46803009) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
PubChem CID46803009
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C20H20N2O5/c23-20(11-10-15-5-1-2-9-19(15)22(24)25)21-16-6-3-7-17(13-16)27-14-18-8-4-12-26-18/h1-3,5-7,9-11,13,18H,4,8,12,14H2,(H,21,23)/b11-10+
InChIKeyCDHIVDOEWIOWKJ-ZHACJKMWSA-N
XLogP3.80
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.80
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

3-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]pyridin-2-amine
CID 42950464
(E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17176026
2-(3-nitrophenoxy)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 46411615
(E)-3-(4-morpholin-4-ylsulfonylphenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 43055996
(E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17186947
2-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 119284095
N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(2-phenoxyethoxy)benzamide
CID 17141902
3-acetamido-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 46802911
4-amino-N-[3-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 119284123
1-cyclopropyl-3-[3-(oxolan-2-ylmethoxy)phenyl]urea
CID 47162446
2-(ethylamino)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54820938
2-methoxy-5-nitro-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 43057820

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide (CID 46803009) is (E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1cccc(OCC2CCCO2)c1.
What is the InChIKey of (E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is CDHIVDOEWIOWKJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-20(11-10-15-5-1-2-9-19(15)22(24)25)21-16-6-3-7-17(13-16)27-14-18-8-4-12-26-18/h1-3,5-7,9-11,13,18H,4,8,12,14H2,(H,21,23)/b11-10+.
What are the key properties of (E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
(E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 368.39 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 46803009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).