[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate

C17H13Cl2NO2 — CID 7290214

IUPAC[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate
SMILESCC(/C=C/c1ccccc1)=N\OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2NO2/c1-12(7-8-13-5-3-2-4-6-13)20-22-17(21)15-10-9-14(18)11-16(15)19/h2-11H,1H3/b8-7+,20-12+
InChIKeyDXKCUSNXWLTQSZ-BYHMIWLJSA-N
MW334.20 g/mol
LogP5.24
Rot. Bonds4

About [(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate

[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate (PubChem CID 7290214) has the molecular formula C17H13Cl2NO2 and a molecular weight of 334.20 g/mol. Its IUPAC name is [(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate
PubChem CID7290214
Molecular FormulaC17H13Cl2NO2
Molecular Weight334.20 g/mol
Exact Mass333.03
IUPAC Name[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate
SMILESCC(/C=C/c1ccccc1)=N\OC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H13Cl2NO2/c1-12(7-8-13-5-3-2-4-6-13)20-22-17(21)15-10-9-14(18)11-16(15)19/h2-11H,1H3/b8-7+,20-12+
InChIKeyDXKCUSNXWLTQSZ-BYHMIWLJSA-N
XLogP5.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.20
LogP ≤ 55.24
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 [(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate?
The IUPAC name of [(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate (CID 7290214) is [(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate.
What is the SMILES notation for [(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate?
The canonical SMILES for [(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate is CC(/C=C/c1ccccc1)=N\OC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate?
The InChIKey is DXKCUSNXWLTQSZ-BYHMIWLJSA-N. The full InChI is InChI=1S/C17H13Cl2NO2/c1-12(7-8-13-5-3-2-4-6-13)20-22-17(21)15-10-9-14(18)11-16(15)19/h2-11H,1H3/b8-7+,20-12+.
What are the key properties of [(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate?
[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate has a molecular weight of 334.20 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 7290214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).