3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate

C18H13N2O5- — CID 2477469

IUPAC3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate
SMILESO=C(OCCn1nc(C(=O)[O-])c2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C18H14N2O5/c21-16-14-9-5-4-8-13(14)15(17(22)23)19-20(16)10-11-25-18(24)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,23)/p-1
InChIKeyCHFIBIWKENATFS-UHFFFAOYSA-M
MW337.31 g/mol
LogP0.62
Rot. Bonds5

About 3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate

3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate (PubChem CID 2477469) has the molecular formula C18H13N2O5- and a molecular weight of 337.31 g/mol. Its IUPAC name is 3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate
PubChem CID2477469
Molecular FormulaC18H13N2O5-
Molecular Weight337.31 g/mol
Exact Mass337.08
IUPAC Name3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate
SMILESO=C(OCCn1nc(C(=O)[O-])c2ccccc2c1=O)c1ccccc1
InChIInChI=1S/C18H14N2O5/c21-16-14-9-5-4-8-13(14)15(17(22)23)19-20(16)10-11-25-18(24)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,23)/p-1
InChIKeyCHFIBIWKENATFS-UHFFFAOYSA-M
XLogP0.62
TPSA101.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
CID 7870157
3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2495136
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2460332
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613
3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130
4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid
CID 106453859
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 47069500
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)phthalazine-1-carboxylate
CID 2386910
4-oxo-3-[(1R)-2-oxo-1,2-diphenylethyl]phthalazine-1-carboxylate
CID 8006172

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate (CID 2477469) is 3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate is O=C(OCCn1nc(C(=O)[O-])c2ccccc2c1=O)c1ccccc1.
What is the InChIKey of 3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is CHFIBIWKENATFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N2O5/c21-16-14-9-5-4-8-13(14)15(17(22)23)19-20(16)10-11-25-18(24)12-6-2-1-3-7-12/h1-9H,10-11H2,(H,22,23)/p-1.
What are the key properties of 3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate?
3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 337.31 g/mol, XLogP of 0.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2477469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).