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

C20H20N2O5 — CID 17186947

IUPAC(E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C20H20N2O5/c23-20(12-5-15-3-8-17(9-4-15)22(24)25)21-16-6-10-18(11-7-16)27-14-19-2-1-13-26-19/h3-12,19H,1-2,13-14H2,(H,21,23)/b12-5+
InChIKeyKNGBAWXLLYOLEB-LFYBBSHMSA-N
MW368.39 g/mol
LogP3.80
Rot. Bonds7

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

(E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 17186947) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
PubChem CID17186947
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C20H20N2O5/c23-20(12-5-15-3-8-17(9-4-15)22(24)25)21-16-6-10-18(11-7-16)27-14-19-2-1-13-26-19/h3-12,19H,1-2,13-14H2,(H,21,23)/b12-5+
InChIKeyKNGBAWXLLYOLEB-LFYBBSHMSA-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-(3-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17176026
(E)-3-(4-chlorophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17195491
4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205794
3-(3,4-dimethoxyphenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 4957942
(2S)-2-(4-nitrophenoxy)-N-[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]propanamide
CID 9295896
3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 4958040
2-chloro-5-nitro-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 78788516
3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
CID 5115471
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
[(2S)-oxolan-2-yl]methyl N-(4-nitrophenyl)carbamate
CID 7126263

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide (CID 17186947) is (E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is KNGBAWXLLYOLEB-LFYBBSHMSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-20(12-5-15-3-8-17(9-4-15)22(24)25)21-16-6-10-18(11-7-16)27-14-19-2-1-13-26-19/h3-12,19H,1-2,13-14H2,(H,21,23)/b12-5+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide?
(E)-3-(4-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-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 17186947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).