[4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate

C24H17N3O3 — CID 55512083

IUPAC[4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H17N3O3/c1-27-23(28)21-9-5-4-8-20(21)22(26-27)24(29)30-15-16-10-12-17(13-11-16)19-7-3-2-6-18(19)14-25/h2-13H,15H2,1H3
InChIKeyOUEXADODSUXLNB-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.83
Rot. Bonds4

About [4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate

[4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 55512083) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is [4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID55512083
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name[4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)c2ccccc2c1=O
InChIInChI=1S/C24H17N3O3/c1-27-23(28)21-9-5-4-8-20(21)22(26-27)24(29)30-15-16-10-12-17(13-11-16)19-7-3-2-6-18(19)14-25/h2-13H,15H2,1H3
InChIKeyOUEXADODSUXLNB-UHFFFAOYSA-N
XLogP3.83
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 18229433
3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxophthalazine-1-carboxylic acid
CID 18284899
[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate
CID 30290785
(2-cyanophenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 40752269
pyridin-2-ylmethyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18100471
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 18130355
(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680368
(5-phenyl-1,3-oxazol-2-yl)methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675343
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675303
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675420
(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169536

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate (CID 55512083) is [4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)c2ccccc2c1=O.
What is the InChIKey of [4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is OUEXADODSUXLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c1-27-23(28)21-9-5-4-8-20(21)22(26-27)24(29)30-15-16-10-12-17(13-11-16)19-7-3-2-6-18(19)14-25/h2-13H,15H2,1H3.
What are the key properties of [4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate?
[4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 55512083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).