2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one

C23H16ClN3O2 — CID 87717721

IUPAC2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one
SMILESC=Cc1cc(/C=N/O)cc(-c2nn(-c3ccccc3Cl)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H16ClN3O2/c1-2-15-11-16(14-25-29)13-17(12-15)22-18-7-3-4-8-19(18)23(28)27(26-22)21-10-6-5-9-20(21)24/h2-14,29H,1H2/b25-14+
InChIKeyGUZKUSSHGYLTJB-AFUMVMLFSA-N
MW401.85 g/mol
LogP5.16
Rot. Bonds4

About 2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one

2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one (PubChem CID 87717721) has the molecular formula C23H16ClN3O2 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one
PubChem CID87717721
Molecular FormulaC23H16ClN3O2
Molecular Weight401.85 g/mol
Exact Mass401.09
IUPAC Name2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one
SMILESC=Cc1cc(/C=N/O)cc(-c2nn(-c3ccccc3Cl)c(=O)c3ccccc23)c1
InChIInChI=1S/C23H16ClN3O2/c1-2-15-11-16(14-25-29)13-17(12-15)22-18-7-3-4-8-19(18)23(28)27(26-22)21-10-6-5-9-20(21)24/h2-14,29H,1H2/b25-14+
InChIKeyGUZKUSSHGYLTJB-AFUMVMLFSA-N
XLogP5.16
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.85
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one?
The IUPAC name of 2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one (CID 87717721) is 2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one.
What is the SMILES notation for 2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one?
The canonical SMILES for 2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one is C=Cc1cc(/C=N/O)cc(-c2nn(-c3ccccc3Cl)c(=O)c3ccccc23)c1.
What is the InChIKey of 2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one?
The InChIKey is GUZKUSSHGYLTJB-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H16ClN3O2/c1-2-15-11-16(14-25-29)13-17(12-15)22-18-7-3-4-8-19(18)23(28)27(26-22)21-10-6-5-9-20(21)24/h2-14,29H,1H2/b25-14+.
What are the key properties of 2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one?
2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one has a molecular weight of 401.85 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-4-[3-ethenyl-5-[(E)-hydroxyiminomethyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 87717721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).