[2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate

C25H22N2O3 — CID 2800801

IUPAC[2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(C)cc(-c3nn(C)c(=O)c4ccccc34)cc2C)cc1
InChIInChI=1S/C25H22N2O3/c1-15-9-11-18(12-10-15)25(29)30-23-16(2)13-19(14-17(23)3)22-20-7-5-6-8-21(20)24(28)27(4)26-22/h5-14H,1-4H3
InChIKeyCMQFETLAFLHROW-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.74
Rot. Bonds3

About [2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate

[2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate (PubChem CID 2800801) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate
PubChem CID2800801
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name[2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2c(C)cc(-c3nn(C)c(=O)c4ccccc34)cc2C)cc1
InChIInChI=1S/C25H22N2O3/c1-15-9-11-18(12-10-15)25(29)30-23-16(2)13-19(14-17(23)3)22-20-7-5-6-8-21(20)24(28)27(4)26-22/h5-14H,1-4H3
InChIKeyCMQFETLAFLHROW-UHFFFAOYSA-N
XLogP4.74
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate 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 [2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate?
The IUPAC name of [2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate (CID 2800801) is [2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate?
The canonical SMILES for [2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2c(C)cc(-c3nn(C)c(=O)c4ccccc34)cc2C)cc1.
What is the InChIKey of [2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate?
The InChIKey is CMQFETLAFLHROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c1-15-9-11-18(12-10-15)25(29)30-23-16(2)13-19(14-17(23)3)22-20-7-5-6-8-21(20)24(28)27(4)26-22/h5-14H,1-4H3.
What are the key properties of [2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate?
[2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate has a molecular weight of 398.46 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 2800801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).