1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide

C30H25N3O2 — CID 155346249

IUPAC1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
SMILESCC(C)/[N+]([O-])=C\c1cccc(-c2nn(-c3ccc(-c4ccccc4)cc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C30H25N3O2/c1-21(2)32(35)20-22-9-8-12-25(19-22)29-27-13-6-7-14-28(27)30(34)33(31-29)26-17-15-24(16-18-26)23-10-4-3-5-11-23/h3-21H,1-2H3/b32-20+
InChIKeyRDETTXHQJYBNHM-UZWMFBFFSA-N
MW459.55 g/mol
LogP6.06
Rot. Bonds5

About 1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide

1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide (PubChem CID 155346249) has the molecular formula C30H25N3O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide.

Molecular Properties

Compound Name1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
PubChem CID155346249
Molecular FormulaC30H25N3O2
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC Name1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide
SMILESCC(C)/[N+]([O-])=C\c1cccc(-c2nn(-c3ccc(-c4ccccc4)cc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C30H25N3O2/c1-21(2)32(35)20-22-9-8-12-25(19-22)29-27-13-6-7-14-28(27)30(34)33(31-29)26-17-15-24(16-18-26)23-10-4-3-5-11-23/h3-21H,1-2H3/b32-20+
InChIKeyRDETTXHQJYBNHM-UZWMFBFFSA-N
XLogP6.06
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide?
The IUPAC name of 1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide (CID 155346249) is 1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide.
What is the SMILES notation for 1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide?
The canonical SMILES for 1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide is CC(C)/[N+]([O-])=C\c1cccc(-c2nn(-c3ccc(-c4ccccc4)cc3)c(=O)c3ccccc23)c1.
What is the InChIKey of 1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide?
The InChIKey is RDETTXHQJYBNHM-UZWMFBFFSA-N. The full InChI is InChI=1S/C30H25N3O2/c1-21(2)32(35)20-22-9-8-12-25(19-22)29-27-13-6-7-14-28(27)30(34)33(31-29)26-17-15-24(16-18-26)23-10-4-3-5-11-23/h3-21H,1-2H3/b32-20+.
What are the key properties of 1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide?
1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide has a molecular weight of 459.55 g/mol, XLogP of 6.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-oxo-3-(4-phenylphenyl)phthalazin-1-yl]phenyl]-N-propan-2-ylmethanimine oxide is sourced from PubChem (CID 155346249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).