ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate

C19H17ClN2O3 — CID 12797325

IUPACethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2cnn(-c3ccccc3Cl)c(=O)c2c1C
InChIInChI=1S/C19H17ClN2O3/c1-4-25-19(24)16-11(2)9-13-10-21-22(18(23)17(13)12(16)3)15-8-6-5-7-14(15)20/h5-10H,4H2,1-3H3
InChIKeyCSRHSLKFSNEBDX-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.83
Rot. Bonds3

About ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate

ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate (PubChem CID 12797325) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate
PubChem CID12797325
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Nameethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2cnn(-c3ccccc3Cl)c(=O)c2c1C
InChIInChI=1S/C19H17ClN2O3/c1-4-25-19(24)16-11(2)9-13-10-21-22(18(23)17(13)12(16)3)15-8-6-5-7-14(15)20/h5-10H,4H2,1-3H3
InChIKeyCSRHSLKFSNEBDX-UHFFFAOYSA-N
XLogP3.83
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate?
The IUPAC name of ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate (CID 12797325) is ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate?
The canonical SMILES for ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate is CCOC(=O)c1c(C)cc2cnn(-c3ccccc3Cl)c(=O)c2c1C.
What is the InChIKey of ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate?
The InChIKey is CSRHSLKFSNEBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-4-25-19(24)16-11(2)9-13-10-21-22(18(23)17(13)12(16)3)15-8-6-5-7-14(15)20/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate?
ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chlorophenyl)-5,7-dimethyl-4-oxophthalazine-6-carboxylate is sourced from PubChem (CID 12797325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).