2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C23H26N2O5 — CID 55325633

IUPAC2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCCCOc1ccc(OCCOC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H26N2O5/c1-4-13-28-17-9-11-18(12-10-17)29-14-15-30-23(27)21-19-7-5-6-8-20(19)22(26)25(24-21)16(2)3/h5-12,16H,4,13-15H2,1-3H3
InChIKeyVEBFBSTUMOKWMG-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.00
Rot. Bonds9

About 2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 55325633) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID55325633
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCCCOc1ccc(OCCOC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H26N2O5/c1-4-13-28-17-9-11-18(12-10-17)29-14-15-30-23(27)21-19-7-5-6-8-20(19)22(26)25(24-21)16(2)3/h5-12,16H,4,13-15H2,1-3H3
InChIKeyVEBFBSTUMOKWMG-UHFFFAOYSA-N
XLogP4.00
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methylphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3908991
2-(2,6-dichlorophenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795464
2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 87044428
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46461819
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167881
(1,3-dioxoisoindol-2-yl)methyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 4541590
2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898318
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78770446
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325550
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46818084
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613

Frequently Asked Questions

What is the IUPAC name of 2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of 2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 55325633) is 2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for 2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for 2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CCCOc1ccc(OCCOC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is VEBFBSTUMOKWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-4-13-28-17-9-11-18(12-10-17)29-14-15-30-23(27)21-19-7-5-6-8-20(19)22(26)25(24-21)16(2)3/h5-12,16H,4,13-15H2,1-3H3.
What are the key properties of 2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propoxyphenoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 55325633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).