[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate

C26H22N2O3 — CID 4637257

IUPAC[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)Nc3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C26H22N2O3/c1-17-4-9-21(10-5-17)26(30)31-24-12-7-20(8-13-24)15-22(16-27)25(29)28-23-11-6-18(2)19(3)14-23/h4-15H,1-3H3,(H,28,29)
InChIKeyABXKQCWZICYILT-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.38
Rot. Bonds5

About [4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate

[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (PubChem CID 4637257) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is [4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
PubChem CID4637257
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)Nc3ccc(C)c(C)c3)cc2)cc1
InChIInChI=1S/C26H22N2O3/c1-17-4-9-21(10-5-17)26(30)31-24-12-7-20(8-13-24)15-22(16-27)25(29)28-23-11-6-18(2)19(3)14-23/h4-15H,1-3H3,(H,28,29)
InChIKeyABXKQCWZICYILT-UHFFFAOYSA-N
XLogP5.38
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate 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-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1187005
[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1186987
[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate
CID 1070909
[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 2350257
[4-[2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4581544
[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate
CID 2350270
[4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate
CID 4271728
[4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4279559
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 94845942
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126264380
[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 3137911

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (CID 4637257) is [4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C=C(C#N)C(=O)Nc3ccc(C)c(C)c3)cc2)cc1.
What is the InChIKey of [4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The InChIKey is ABXKQCWZICYILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-17-4-9-21(10-5-17)26(30)31-24-12-7-20(8-13-24)15-22(16-27)25(29)28-23-11-6-18(2)19(3)14-23/h4-15H,1-3H3,(H,28,29).
What are the key properties of [4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate has a molecular weight of 410.47 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 4637257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).