4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate

C17H13N2O4- — CID 7870157

IUPAC4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
SMILESO=C([O-])c1nn(CCOc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O4/c20-16-14-9-5-4-8-13(14)15(17(21)22)18-19(16)10-11-23-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,22)/p-1
InChIKeyCSSKSRTZXHKZGJ-UHFFFAOYSA-M
MW309.30 g/mol
LogP0.84
Rot. Bonds5

About 4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate

4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate (PubChem CID 7870157) has the molecular formula C17H13N2O4- and a molecular weight of 309.30 g/mol. Its IUPAC name is 4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate.

Molecular Properties

Compound Name4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
PubChem CID7870157
Molecular FormulaC17H13N2O4-
Molecular Weight309.30 g/mol
Exact Mass309.09
IUPAC Name4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
SMILESO=C([O-])c1nn(CCOc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O4/c20-16-14-9-5-4-8-13(14)15(17(21)22)18-19(16)10-11-23-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,22)/p-1
InChIKeyCSSKSRTZXHKZGJ-UHFFFAOYSA-M
XLogP0.84
TPSA84.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2495136
3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate
CID 2477469
3-[2-(2,5-dimethylphenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2460332
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
3-[2-(2-methylphenoxy)ethyl]-4-oxophthalazine-1-carboxylic acid
CID 2079781
3-(2-ethoxyethyl)-4-oxophthalazine-1-carboxylic acid
CID 43398130
4-oxo-3-[2-oxo-2-(4-phenylmethoxyanilino)ethyl]phthalazine-1-carboxylate
CID 2387555
4-oxo-3-(2-propoxyethyl)phthalazine-1-carboxylic acid
CID 106453859
1-[[3-(2-methoxyethyl)-4-oxophthalazin-1-yl]methyl]-3-(2-phenoxyethyl)urea
CID 121048443
2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898318

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate?
The IUPAC name of 4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate (CID 7870157) is 4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate.
What is the SMILES notation for 4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate?
The canonical SMILES for 4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate is O=C([O-])c1nn(CCOc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate?
The InChIKey is CSSKSRTZXHKZGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N2O4/c20-16-14-9-5-4-8-13(14)15(17(21)22)18-19(16)10-11-23-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,21,22)/p-1.
What are the key properties of 4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate?
4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate has a molecular weight of 309.30 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate is sourced from PubChem (CID 7870157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).