ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate

C19H18N2O3 — CID 12797328

IUPACethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2cnn(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C19H18N2O3/c1-4-24-19(23)16-12(2)10-14-11-20-21(15-8-6-5-7-9-15)18(22)17(14)13(16)3/h5-11H,4H2,1-3H3
InChIKeyLPJGFRRQZAFKJD-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.18
Rot. Bonds3

About ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate

ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate (PubChem CID 12797328) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate
PubChem CID12797328
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Nameethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2cnn(-c3ccccc3)c(=O)c2c1C
InChIInChI=1S/C19H18N2O3/c1-4-24-19(23)16-12(2)10-14-11-20-21(15-8-6-5-7-9-15)18(22)17(14)13(16)3/h5-11H,4H2,1-3H3
InChIKeyLPJGFRRQZAFKJD-UHFFFAOYSA-N
XLogP3.18
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate?
The IUPAC name of ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate (CID 12797328) is ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate.
What is the SMILES notation for ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate?
The canonical SMILES for ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate is CCOC(=O)c1c(C)cc2cnn(-c3ccccc3)c(=O)c2c1C.
What is the InChIKey of ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate?
The InChIKey is LPJGFRRQZAFKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-4-24-19(23)16-12(2)10-14-11-20-21(15-8-6-5-7-9-15)18(22)17(14)13(16)3/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate?
ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-dimethyl-4-oxo-3-phenylphthalazine-6-carboxylate is sourced from PubChem (CID 12797328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).