N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine

C23H17ClN4 — CID 134133815

IUPACN-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine
SMILESClc1ccc(/C=C/C(=N/Nc2nncc3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C23H17ClN4/c24-20-13-10-17(11-14-20)12-15-22(18-6-2-1-3-7-18)26-28-23-21-9-5-4-8-19(21)16-25-27-23/h1-16H,(H,27,28)/b15-12+,26-22-
InChIKeyWFLJBHIMLGVBCP-AGFWYPDZSA-N
MW384.87 g/mol
LogP5.81
Rot. Bonds5

About N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine

N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine (PubChem CID 134133815) has the molecular formula C23H17ClN4 and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine
PubChem CID134133815
Molecular FormulaC23H17ClN4
Molecular Weight384.87 g/mol
Exact Mass384.11
IUPAC NameN-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine
SMILESClc1ccc(/C=C/C(=N/Nc2nncc3ccccc23)c2ccccc2)cc1
InChIInChI=1S/C23H17ClN4/c24-20-13-10-17(11-14-20)12-15-22(18-6-2-1-3-7-18)26-28-23-21-9-5-4-8-19(21)16-25-27-23/h1-16H,(H,27,28)/b15-12+,26-22-
InChIKeyWFLJBHIMLGVBCP-AGFWYPDZSA-N
XLogP5.81
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.87
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine?
The IUPAC name of N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine (CID 134133815) is N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine.
What is the SMILES notation for N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine?
The canonical SMILES for N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine is Clc1ccc(/C=C/C(=N/Nc2nncc3ccccc23)c2ccccc2)cc1.
What is the InChIKey of N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine?
The InChIKey is WFLJBHIMLGVBCP-AGFWYPDZSA-N. The full InChI is InChI=1S/C23H17ClN4/c24-20-13-10-17(11-14-20)12-15-22(18-6-2-1-3-7-18)26-28-23-21-9-5-4-8-19(21)16-25-27-23/h1-16H,(H,27,28)/b15-12+,26-22-.
What are the key properties of N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine?
N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine has a molecular weight of 384.87 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-3-(4-chlorophenyl)-1-phenylprop-2-enylidene]amino]phthalazin-1-amine is sourced from PubChem (CID 134133815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).