ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate

C18H15ClN2O3 — CID 3778428

IUPACethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2C)c(=O)c2ccccc12
InChIInChI=1S/C18H15ClN2O3/c1-3-24-18(23)16-12-7-4-5-8-13(12)17(22)21(20-16)15-10-6-9-14(19)11(15)2/h4-10H,3H2,1-2H3
InChIKeySNBNNFLVAFUOOF-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.52
Rot. Bonds3

About ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate

ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate (PubChem CID 3778428) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate
PubChem CID3778428
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Nameethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2C)c(=O)c2ccccc12
InChIInChI=1S/C18H15ClN2O3/c1-3-24-18(23)16-12-7-4-5-8-13(12)17(22)21(20-16)15-10-6-9-14(19)11(15)2/h4-10H,3H2,1-2H3
InChIKeySNBNNFLVAFUOOF-UHFFFAOYSA-N
XLogP3.52
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
CID 58763925
2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795464
(4-methylphenyl)methyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184687
ethyl 2-(2-chlorophenyl)-4-methyl-3-oxo-1H-pyrazole-5-carboxylate
CID 102538236
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255453
ethyl 5-amino-1-(3-chloro-2-fluorophenyl)triazole-4-carboxylate
CID 71255710
ethyl 1-(2-chlorophenyl)-4-[(2-methylphenyl)methoxy]-6-oxopyridazine-3-carboxylate
CID 7588622

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate (CID 3778428) is ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2C)c(=O)c2ccccc12.
What is the InChIKey of ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is SNBNNFLVAFUOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c1-3-24-18(23)16-12-7-4-5-8-13(12)17(22)21(20-16)15-10-6-9-14(19)11(15)2/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate?
ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 342.78 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-2-methylphenyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 3778428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).