[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate

C25H17N3O3 — CID 1187005

IUPAC[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C25H17N3O3/c1-17-2-8-20(9-3-17)25(30)31-23-12-6-18(7-13-23)14-21(16-27)24(29)28-22-10-4-19(15-26)5-11-22/h2-14H,1H3,(H,28,29)/b21-14-
InChIKeyLOUUBGVZSQLLIV-STZFKDTASA-N
MW407.43 g/mol
LogP4.63
Rot. Bonds5

About [4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate

[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (PubChem CID 1187005) has the molecular formula C25H17N3O3 and a molecular weight of 407.43 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
PubChem CID1187005
Molecular FormulaC25H17N3O3
Molecular Weight407.43 g/mol
Exact Mass407.13
IUPAC Name[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C25H17N3O3/c1-17-2-8-20(9-3-17)25(30)31-23-12-6-18(7-13-23)14-21(16-27)24(29)28-22-10-4-19(15-26)5-11-22/h2-14H,1H3,(H,28,29)/b21-14-
InChIKeyLOUUBGVZSQLLIV-STZFKDTASA-N
XLogP4.63
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.63
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1186987
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methylphenyl)prop-2-enamide
CID 7265065
[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4637257
[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate
CID 1070909
(Z)-2-cyano-3-(4-cyanophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 99117795
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
[4-[2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4581544
[4-[2-cyano-3-(4-iodoanilino)-3-oxoprop-1-enyl]phenyl] benzoate
CID 4271728
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783
[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 3137911
[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 2350257

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (CID 1187005) is [4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The InChIKey is LOUUBGVZSQLLIV-STZFKDTASA-N. The full InChI is InChI=1S/C25H17N3O3/c1-17-2-8-20(9-3-17)25(30)31-23-12-6-18(7-13-23)14-21(16-27)24(29)28-22-10-4-19(15-26)5-11-22/h2-14H,1H3,(H,28,29)/b21-14-.
What are the key properties of [4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate has a molecular weight of 407.43 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 1187005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).