2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

C20H20N2O6 — CID 7898318

IUPAC2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESCOc1ccc(OCCOC(=O)c2nn(CCO)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H20N2O6/c1-26-14-6-8-15(9-7-14)27-12-13-28-20(25)18-16-4-2-3-5-17(16)19(24)22(21-18)10-11-23/h2-9,23H,10-13H2,1H3
InChIKeyDSLIMUBMFOGNAH-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.63
Rot. Bonds8

About 2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate

2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (PubChem CID 7898318) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
PubChem CID7898318
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESCOc1ccc(OCCOC(=O)c2nn(CCO)c(=O)c3ccccc23)cc1
InChIInChI=1S/C20H20N2O6/c1-26-14-6-8-15(9-7-14)27-12-13-28-20(25)18-16-4-2-3-5-17(16)19(24)22(21-18)10-11-23/h2-9,23H,10-13H2,1H3
InChIKeyDSLIMUBMFOGNAH-UHFFFAOYSA-N
XLogP1.63
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613
2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167881
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120
3-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-4-oxophthalazine-1-carboxamide
CID 26710366
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-methylphenyl)methyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898412
[2-(azepan-1-yl)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557682
4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
CID 7870157
3-[2-(4-bromophenoxy)ethyl]-4-oxophthalazine-1-carboxylate
CID 2495136
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602915

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (CID 7898318) is 2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is COc1ccc(OCCOC(=O)c2nn(CCO)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is DSLIMUBMFOGNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-26-14-6-8-15(9-7-14)27-12-13-28-20(25)18-16-4-2-3-5-17(16)19(24)22(21-18)10-11-23/h2-9,23H,10-13H2,1H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7898318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).