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

C24H19ClN4O — CID 134133235

IUPACN-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine
SMILESCOc1ccc(/C=C/C(=N/Nc2nncc3ccccc23)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClN4O/c1-30-21-13-6-17(7-14-21)8-15-23(18-9-11-20(25)12-10-18)27-29-24-22-5-3-2-4-19(22)16-26-28-24/h2-16H,1H3,(H,28,29)/b15-8+,27-23-
InChIKeyYFBBPYBKOLENKT-JNAKGCJYSA-N
MW414.90 g/mol
LogP5.82
Rot. Bonds6

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

N-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine (PubChem CID 134133235) has the molecular formula C24H19ClN4O and a molecular weight of 414.90 g/mol. Its IUPAC name is N-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine
PubChem CID134133235
Molecular FormulaC24H19ClN4O
Molecular Weight414.90 g/mol
Exact Mass414.12
IUPAC NameN-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine
SMILESCOc1ccc(/C=C/C(=N/Nc2nncc3ccccc23)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClN4O/c1-30-21-13-6-17(7-14-21)8-15-23(18-9-11-20(25)12-10-18)27-29-24-22-5-3-2-4-19(22)16-26-28-24/h2-16H,1H3,(H,28,29)/b15-8+,27-23-
InChIKeyYFBBPYBKOLENKT-JNAKGCJYSA-N
XLogP5.82
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.90
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine?
The IUPAC name of N-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine (CID 134133235) is N-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine.
What is the SMILES notation for N-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine?
The canonical SMILES for N-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine is COc1ccc(/C=C/C(=N/Nc2nncc3ccccc23)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine?
The InChIKey is YFBBPYBKOLENKT-JNAKGCJYSA-N. The full InChI is InChI=1S/C24H19ClN4O/c1-30-21-13-6-17(7-14-21)8-15-23(18-9-11-20(25)12-10-18)27-29-24-22-5-3-2-4-19(22)16-26-28-24/h2-16H,1H3,(H,28,29)/b15-8+,27-23-.
What are the key properties of N-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine?
N-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine has a molecular weight of 414.90 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enylidene]amino]phthalazin-1-amine is sourced from PubChem (CID 134133235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).