(E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide

C20H20N2O5 — CID 17176026

IUPAC(E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C20H20N2O5/c23-20(11-6-15-3-1-4-17(13-15)22(24)25)21-16-7-9-18(10-8-16)27-14-19-5-2-12-26-19/h1,3-4,6-11,13,19H,2,5,12,14H2,(H,21,23)/b11-6+
InChIKeyDRSPFDMFMSIBGH-IZZDOVSWSA-N
MW368.39 g/mol
LogP3.80
Rot. Bonds7

About (E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide

(E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 17176026) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
PubChem CID17176026
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C20H20N2O5/c23-20(11-6-15-3-1-4-17(13-15)22(24)25)21-16-7-9-18(10-8-16)27-14-19-5-2-12-26-19/h1,3-4,6-11,13,19H,2,5,12,14H2,(H,21,23)/b11-6+
InChIKeyDRSPFDMFMSIBGH-IZZDOVSWSA-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

(E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17186947
(E)-3-(4-chlorophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17195491
(E)-N-(4-cyclopentyloxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 46487620
3-(3,4-dimethoxyphenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 4957942
(E)-3-(2-nitrophenyl)-N-[3-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 46803009
2-chloro-5-nitro-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 78788516
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
3,5-dinitro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958009
2-(3-nitrophenoxy)-N-[3-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 46411615
(E)-N-[4-(difluoromethoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 7719725
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide (CID 17176026) is (E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is DRSPFDMFMSIBGH-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-20(11-6-15-3-1-4-17(13-15)22(24)25)21-16-7-9-18(10-8-16)27-14-19-5-2-12-26-19/h1,3-4,6-11,13,19H,2,5,12,14H2,(H,21,23)/b11-6+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-[4-(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-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 17176026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).