(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide

C19H17N3O4 — CID 19175023

IUPAC(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C19H17N3O4/c1-3-26-17-8-5-14(6-9-17)10-15(12-20)19(23)21-18-11-16(22(24)25)7-4-13(18)2/h4-11H,3H2,1-2H3,(H,21,23)/b15-10+
InChIKeyGYRUOCYNNGKXPO-XNTDXEJSSA-N
MW351.36 g/mol
LogP3.85
Rot. Bonds6

About (E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide

(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide (PubChem CID 19175023) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
PubChem CID19175023
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C19H17N3O4/c1-3-26-17-8-5-14(6-9-17)10-15(12-20)19(23)21-18-11-16(22(24)25)7-4-13(18)2/h4-11H,3H2,1-2H3,(H,21,23)/b15-10+
InChIKeyGYRUOCYNNGKXPO-XNTDXEJSSA-N
XLogP3.85
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 45041756
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 98535628
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 17270456
2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 4013378
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001
2-cyano-N-(2-methyl-5-nitrophenyl)-3-pyridin-3-ylprop-2-enamide
CID 3424018
(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834786
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-ethylphenyl)prop-2-enamide
CID 19174952
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 40654992
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3134539
(E)-2-cyano-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234569

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide (CID 19175023) is (E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of (E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
The InChIKey is GYRUOCYNNGKXPO-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-3-26-17-8-5-14(6-9-17)10-15(12-20)19(23)21-18-11-16(22(24)25)7-4-13(18)2/h4-11H,3H2,1-2H3,(H,21,23)/b15-10+.
What are the key properties of (E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide?
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide has a molecular weight of 351.36 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19175023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).