4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate

C20H18N3O5- — CID 7967401

IUPAC4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C20H19N3O5/c1-11-5-12(2)18(13(3)6-11)22-20(25)15(10-21)7-14-8-16(23(26)27)19(24)17(9-14)28-4/h5-9,24H,1-4H3,(H,22,25)/p-1/b15-7+
InChIKeyLMHWXYPIWNIKCE-VIZOYTHASA-M
MW380.38 g/mol
LogP3.15
Rot. Bonds5

About 4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate

4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate (PubChem CID 7967401) has the molecular formula C20H18N3O5- and a molecular weight of 380.38 g/mol. Its IUPAC name is 4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate
PubChem CID7967401
Molecular FormulaC20H18N3O5-
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C20H19N3O5/c1-11-5-12(2)18(13(3)6-11)22-20(25)15(10-21)7-14-8-16(23(26)27)19(24)17(9-14)28-4/h5-9,24H,1-4H3,(H,22,25)/p-1/b15-7+
InChIKeyLMHWXYPIWNIKCE-VIZOYTHASA-M
XLogP3.15
TPSA128.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate 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

4-[(E)-2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 7948360
4-[(E)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]-2-methoxy-6-nitrophenolate
CID 2094543
(E)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 1266232
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 3407196
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
N-(4-chlorophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 2865625
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7788318
(Z)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 19177595
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(2,4,6-trimethylphenyl)prop-1-enyl]phenolate
CID 9448442
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 7967357
2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 3692436
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603985

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate?
The IUPAC name of 4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate (CID 7967401) is 4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate?
The canonical SMILES for 4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate is COc1cc(/C=C(\C#N)C(=O)Nc2c(C)cc(C)cc2C)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate?
The InChIKey is LMHWXYPIWNIKCE-VIZOYTHASA-M. The full InChI is InChI=1S/C20H19N3O5/c1-11-5-12(2)18(13(3)6-11)22-20(25)15(10-21)7-14-8-16(23(26)27)19(24)17(9-14)28-4/h5-9,24H,1-4H3,(H,22,25)/p-1/b15-7+.
What are the key properties of 4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate?
4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate has a molecular weight of 380.38 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]-2-methoxy-6-nitrophenolate is sourced from PubChem (CID 7967401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).