(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C17H19N3O6 — CID 7026002

IUPAC(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H19N3O6/c1-2-25-15-8-11(7-14(16(15)21)20(23)24)6-12(9-18)17(22)19-10-13-4-3-5-26-13/h6-8,13,21H,2-5,10H2,1H3,(H,19,22)/b12-6+/t13-/m0/s1
InChIKeyRJFWSCJVXRLDAQ-UWUHSAQLSA-N
MW361.35 g/mol
LogP1.90
Rot. Bonds7

About (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 7026002) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID7026002
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C17H19N3O6/c1-2-25-15-8-11(7-14(16(15)21)20(23)24)6-12(9-18)17(22)19-10-13-4-3-5-26-13/h6-8,13,21H,2-5,10H2,1H3,(H,19,22)/b12-6+/t13-/m0/s1
InChIKeyRJFWSCJVXRLDAQ-UWUHSAQLSA-N
XLogP1.90
TPSA134.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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'}

Analyze (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40591991
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
4-[(E)-2-cyano-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-enyl]-2-nitrophenolate
CID 7326788
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 11947668
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6535299
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 7029277
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 6511123
(E)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6516110
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126211685
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 41200759
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 7026002) is (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is RJFWSCJVXRLDAQ-UWUHSAQLSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-2-25-15-8-11(7-14(16(15)21)20(23)24)6-12(9-18)17(22)19-10-13-4-3-5-26-13/h6-8,13,21H,2-5,10H2,1H3,(H,19,22)/b12-6+/t13-/m0/s1.
What are the key properties of (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 361.35 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 7026002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).