(4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate

C25H20N2O4 — CID 42965873

IUPAC(4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESO=C(CCCOC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H20N2O4/c28-22(18-10-3-1-4-11-18)16-9-17-31-25(30)23-20-14-7-8-15-21(20)24(29)27(26-23)19-12-5-2-6-13-19/h1-8,10-15H,9,16-17H2
InChIKeyUUTLDSDTLFJSME-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.21
Rot. Bonds7

About (4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate

(4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 42965873) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is (4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID42965873
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name(4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESO=C(CCCOC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C25H20N2O4/c28-22(18-10-3-1-4-11-18)16-9-17-31-25(30)23-20-14-7-8-15-21(20)24(29)27(26-23)19-12-5-2-6-13-19/h1-8,10-15H,9,16-17H2
InChIKeyUUTLDSDTLFJSME-UHFFFAOYSA-N
XLogP4.21
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
[2-[butyl(methyl)amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 8578235
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
(4-amino-3-cyano-2-oxopent-3-enyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3430058
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588400
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 5040369
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3316736
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 27207455

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of (4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate (CID 42965873) is (4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for (4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for (4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate is O=C(CCCOC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of (4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is UUTLDSDTLFJSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4/c28-22(18-10-3-1-4-11-18)16-9-17-31-25(30)23-20-14-7-8-15-21(20)24(29)27(26-23)19-12-5-2-6-13-19/h1-8,10-15H,9,16-17H2.
What are the key properties of (4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate?
(4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenylbutyl) 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 42965873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).