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

C24H18N2O3 — CID 1186987

IUPAC[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C24H18N2O3/c1-17-7-11-19(12-8-17)24(28)29-22-13-9-18(10-14-22)15-20(16-25)23(27)26-21-5-3-2-4-6-21/h2-15H,1H3,(H,26,27)/b20-15-
InChIKeyHKXBWBCDBFTPQH-HKWRFOASSA-N
MW382.42 g/mol
LogP4.76
Rot. Bonds5

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

[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (PubChem CID 1186987) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is [4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
PubChem CID1186987
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Name[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C24H18N2O3/c1-17-7-11-19(12-8-17)24(28)29-22-13-9-18(10-14-22)15-20(16-25)23(27)26-21-5-3-2-4-6-21/h2-15H,1H3,(H,26,27)/b20-15-
InChIKeyHKXBWBCDBFTPQH-HKWRFOASSA-N
XLogP4.76
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.76
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'}

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Related Compounds

[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1187005
[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
[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
4-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]benzoic acid
CID 957163
[4-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 2350257
[4-[2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 3137911
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
(E)-N-(4-acetamidophenyl)-2-cyano-3-(4-methylphenyl)prop-2-enamide
CID 7945801
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
(E)-3-(4-acetamidophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 7911783

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate (CID 1186987) is [4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(/C=C(/C#N)C(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
The InChIKey is HKXBWBCDBFTPQH-HKWRFOASSA-N. The full InChI is InChI=1S/C24H18N2O3/c1-17-7-11-19(12-8-17)24(28)29-22-13-9-18(10-14-22)15-20(16-25)23(27)26-21-5-3-2-4-6-21/h2-15H,1H3,(H,26,27)/b20-15-.
What are the key properties of [4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate?
[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate has a molecular weight of 382.42 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 1186987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).