[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate

C25H21NO2 — CID 5286883

IUPAC[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C(/C=C/c2ccccc2)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H21NO2/c1-20-12-16-23(17-13-20)25(27)28-26-24(18-14-21-8-4-2-5-9-21)19-15-22-10-6-3-7-11-22/h2-19H,1H3/b18-14+,19-15+
InChIKeyYEKRYLJMWPUKCG-JSAVKQRWSA-N
MW367.45 g/mol
LogP5.93
Rot. Bonds6

About [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate

[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate (PubChem CID 5286883) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate.

Molecular Properties

Compound Name[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate
PubChem CID5286883
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Name[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate
SMILESCc1ccc(C(=O)ON=C(/C=C/c2ccccc2)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H21NO2/c1-20-12-16-23(17-13-20)25(27)28-26-24(18-14-21-8-4-2-5-9-21)19-15-22-10-6-3-7-11-22/h2-19H,1H3/b18-14+,19-15+
InChIKeyYEKRYLJMWPUKCG-JSAVKQRWSA-N
XLogP5.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate?
The IUPAC name of [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate (CID 5286883) is [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate.
What is the SMILES notation for [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate?
The canonical SMILES for [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate is Cc1ccc(C(=O)ON=C(/C=C/c2ccccc2)/C=C/c2ccccc2)cc1.
What is the InChIKey of [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate?
The InChIKey is YEKRYLJMWPUKCG-JSAVKQRWSA-N. The full InChI is InChI=1S/C25H21NO2/c1-20-12-16-23(17-13-20)25(27)28-26-24(18-14-21-8-4-2-5-9-21)19-15-22-10-6-3-7-11-22/h2-19H,1H3/b18-14+,19-15+.
What are the key properties of [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate?
[[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate has a molecular weight of 367.45 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1E,4E)-1,5-diphenylpenta-1,4-dien-3-ylidene]amino] 4-methylbenzoate is sourced from PubChem (CID 5286883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).