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

C23H18N2O3 — CID 18266754

IUPAC[4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(-c2ccc(OC(=O)c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIInChI=1S/C23H18N2O3/c1-15-7-9-16(10-8-15)17-11-13-18(14-12-17)28-23(27)21-19-5-3-4-6-20(19)22(26)25(2)24-21/h3-14H,1-2H3
InChIKeyAWYZJBUTVCUTNR-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.13
Rot. Bonds3

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

[4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 18266754) has the molecular formula C23H18N2O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID18266754
Molecular FormulaC23H18N2O3
Molecular Weight370.41 g/mol
Exact Mass370.13
IUPAC Name[4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCc1ccc(-c2ccc(OC(=O)c3nn(C)c(=O)c4ccccc34)cc2)cc1
InChIInChI=1S/C23H18N2O3/c1-15-7-9-16(10-8-15)17-11-13-18(14-12-17)28-23(27)21-19-5-3-4-6-20(19)22(26)25(2)24-21/h3-14H,1-2H3
InChIKeyAWYZJBUTVCUTNR-UHFFFAOYSA-N
XLogP4.13
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2667172
naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634017
(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634118
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8802715
[4-[(3,4-dimethylphenyl)sulfonyl-methylamino]phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 4813581
(2-oxo-4-propan-2-ylchromen-7-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8879889
1-[4-[4-(4-methoxyphenoxy)benzoyl]phenyl]ethanone;[4-[4-(4-methylbenzoyl)phenyl]phenyl]-(4-methylphenyl)methanone;2-methyl-4-[4-(4-methylphenoxy)phenyl]phthalazin-1-one
CID 161361548
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2387383
(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7688803
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486684
(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7688808

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 18266754) is [4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cc1ccc(-c2ccc(OC(=O)c3nn(C)c(=O)c4ccccc34)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is AWYZJBUTVCUTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O3/c1-15-7-9-16(10-8-15)17-11-13-18(14-12-17)28-23(27)21-19-5-3-4-6-20(19)22(26)25(2)24-21/h3-14H,1-2H3.
What are the key properties of [4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 370.41 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 18266754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).