(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide

C24H27N3O6 — CID 19174150

IUPAC(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1OC
InChIInChI=1S/C24H27N3O6/c1-4-5-6-7-12-33-22-10-8-17(14-23(22)32-3)13-18(16-25)24(28)26-20-15-19(27(29)30)9-11-21(20)31-2/h8-11,13-15H,4-7,12H2,1-3H3,(H,26,28)/b18-13+
InChIKeyRJFTWQITKMSACL-QGOAFFKASA-N
MW453.50 g/mol
LogP5.12
Rot. Bonds12

About (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide

(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide (PubChem CID 19174150) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
PubChem CID19174150
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1OC
InChIInChI=1S/C24H27N3O6/c1-4-5-6-7-12-33-22-10-8-17(14-23(22)32-3)13-18(16-25)24(28)26-20-15-19(27(29)30)9-11-21(20)31-2/h8-11,13-15H,4-7,12H2,1-3H3,(H,26,28)/b18-13+
InChIKeyRJFTWQITKMSACL-QGOAFFKASA-N
XLogP5.12
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)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)-3-(4-butoxy-3-methoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 6197243
(4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19195672
2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 3134826
(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
2-[[(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172260
(E)-2-cyano-N-(2,6-diethylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19174091
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 2130612
2-cyano-N-(2,3-dichlorophenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4504067
N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 2791527
methyl 4-[[(Z)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 124644742
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 2402235

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide (CID 19174150) is (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide is CCCCCCOc1ccc(/C=C(\C#N)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
The InChIKey is RJFTWQITKMSACL-QGOAFFKASA-N. The full InChI is InChI=1S/C24H27N3O6/c1-4-5-6-7-12-33-22-10-8-17(14-23(22)32-3)13-18(16-25)24(28)26-20-15-19(27(29)30)9-11-21(20)31-2/h8-11,13-15H,4-7,12H2,1-3H3,(H,26,28)/b18-13+.
What are the key properties of (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
(E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide has a molecular weight of 453.50 g/mol, XLogP of 5.12, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 19174150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).