4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one

C36H29N3O3 — CID 132522445

IUPAC4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one
SMILESCOc1ccc(/C=N/c2ccc(-c3ccc(-n4nc(Cc5ccc(OC)cc5)c5ccccc5c4=O)cc3)cc2)cc1
InChIInChI=1S/C36H29N3O3/c1-41-31-19-7-25(8-20-31)23-35-33-5-3-4-6-34(33)36(40)39(38-35)30-17-13-28(14-18-30)27-11-15-29(16-12-27)37-24-26-9-21-32(42-2)22-10-26/h3-22,24H,23H2,1-2H3/b37-24+
InChIKeyGSCKZIYNJJJJEN-HWLOXFRGSA-N
MW551.65 g/mol
LogP7.41
Rot. Bonds8

About 4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one

4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one (PubChem CID 132522445) has the molecular formula C36H29N3O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one
PubChem CID132522445
Molecular FormulaC36H29N3O3
Molecular Weight551.65 g/mol
Exact Mass551.22
IUPAC Name4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one
SMILESCOc1ccc(/C=N/c2ccc(-c3ccc(-n4nc(Cc5ccc(OC)cc5)c5ccccc5c4=O)cc3)cc2)cc1
InChIInChI=1S/C36H29N3O3/c1-41-31-19-7-25(8-20-31)23-35-33-5-3-4-6-34(33)36(40)39(38-35)30-17-13-28(14-18-30)27-11-15-29(16-12-27)37-24-26-9-21-32(42-2)22-10-26/h3-22,24H,23H2,1-2H3/b37-24+
InChIKeyGSCKZIYNJJJJEN-HWLOXFRGSA-N
XLogP7.41
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-fluorophenyl)methyl]-2-(4-methoxyphenyl)phthalazin-1-one
CID 110192745
2-butyl-4-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 15959123
1-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)phenyl]methanimine
CID 821942
6-[(4-methoxyphenyl)methyl]-1-phenyl-3-[(E)-2-phenylethenyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one
CID 6270981
8-(4-methoxyphenyl)-6-phenylpyrido[2,3-d]pyridazin-5-one
CID 19700943
N-ethyl-N-[(4-methoxyphenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 55593523
3-[4-[(4-chlorophenyl)methylideneamino]phenyl]-2-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]quinazolin-4-one
CID 10052375
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 4229933
6-benzyl-4-[(E)-(4-methoxyphenyl)methylideneamino]-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 10784178
N-[(4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848627
1-[4-[2-(4-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]-N-phenylmethanimine
CID 67926268
4-[4-[(4-methoxyphenyl)methylideneamino]phenoxy]chromen-2-one
CID 139236981

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one (CID 132522445) is 4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one is COc1ccc(/C=N/c2ccc(-c3ccc(-n4nc(Cc5ccc(OC)cc5)c5ccccc5c4=O)cc3)cc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one?
The InChIKey is GSCKZIYNJJJJEN-HWLOXFRGSA-N. The full InChI is InChI=1S/C36H29N3O3/c1-41-31-19-7-25(8-20-31)23-35-33-5-3-4-6-34(33)36(40)39(38-35)30-17-13-28(14-18-30)27-11-15-29(16-12-27)37-24-26-9-21-32(42-2)22-10-26/h3-22,24H,23H2,1-2H3/b37-24+.
What are the key properties of 4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one?
4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one has a molecular weight of 551.65 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-2-[4-[4-[(4-methoxyphenyl)methylideneamino]phenyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 132522445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).