2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

C19H18N2O5 — CID 7557613

IUPAC2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESO=C(OCCOc1ccccc1)c1nn(CCO)c(=O)c2ccccc12
InChIInChI=1S/C19H18N2O5/c22-11-10-21-18(23)16-9-5-4-8-15(16)17(20-21)19(24)26-13-12-25-14-6-2-1-3-7-14/h1-9,22H,10-13H2
InChIKeyCAIXYBYHPKWXEZ-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.62
Rot. Bonds7

About 2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (PubChem CID 7557613) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
PubChem CID7557613
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESO=C(OCCOc1ccccc1)c1nn(CCO)c(=O)c2ccccc12
InChIInChI=1S/C19H18N2O5/c22-11-10-21-18(23)16-9-5-4-8-15(16)17(20-21)19(24)26-13-12-25-14-6-2-1-3-7-14/h1-9,22H,10-13H2
InChIKeyCAIXYBYHPKWXEZ-UHFFFAOYSA-N
XLogP1.62
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898318
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167881
4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
CID 7870157
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120
[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557682
(3-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898412
2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3908991
2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325633
3-(2-benzoyloxyethyl)-4-oxophthalazine-1-carboxylate
CID 2477469
[2-(2-cyanoanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898387
3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2495136

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of 2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (CID 7557613) is 2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is O=C(OCCOc1ccccc1)c1nn(CCO)c(=O)c2ccccc12.
What is the InChIKey of 2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is CAIXYBYHPKWXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c22-11-10-21-18(23)16-9-5-4-8-15(16)17(20-21)19(24)26-13-12-25-14-6-2-1-3-7-14/h1-9,22H,10-13H2.
What are the key properties of 2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7557613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).