(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate

C24H20N2O4 — CID 8862426

IUPAC(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCOc1cc(C)ccc1OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H20N2O4/c1-16-12-13-20(21(14-16)29-2)30-24(28)22-18-10-6-7-11-19(18)23(27)26(25-22)15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3
InChIKeyOMYUOSXVXAUITO-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.98
Rot. Bonds5

About (2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate

(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate (PubChem CID 8862426) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
PubChem CID8862426
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
SMILESCOc1cc(C)ccc1OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H20N2O4/c1-16-12-13-20(21(14-16)29-2)30-24(28)22-18-10-6-7-11-19(18)23(27)26(25-22)15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3
InChIKeyOMYUOSXVXAUITO-UHFFFAOYSA-N
XLogP3.98
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 55331857
(3-fluoro-4-methoxyphenyl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 4858436
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 30763182
3-benzyl-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]phthalazine-1-carboxamide
CID 41261547
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370
(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7688808
3-benzyl-N-(5-tert-butyl-2-methoxyphenyl)-4-oxophthalazine-1-carboxamide
CID 2088516
3-benzyl-4-oxo-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 6906870
3-[(5-chloro-2-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
CID 16611101
[2-(ethoxycarbonylamino)-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191303
3-benzyl-N-(2-bromo-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 3450675
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7191293

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate (CID 8862426) is (2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate is COc1cc(C)ccc1OC(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of (2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
The InChIKey is OMYUOSXVXAUITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-16-12-13-20(21(14-16)29-2)30-24(28)22-18-10-6-7-11-19(18)23(27)26(25-22)15-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3.
What are the key properties of (2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate?
(2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate has a molecular weight of 400.43 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4-methylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8862426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).