2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate

C21H21ClN2O4 — CID 7167881

IUPAC2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCCOc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H21ClN2O4/c1-2-3-12-24-20(25)18-7-5-4-6-17(18)19(23-24)21(26)28-14-13-27-16-10-8-15(22)9-11-16/h4-11H,2-3,12-14H2,1H3
InChIKeyKBPJALKIPUBBNP-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.09
Rot. Bonds8

About 2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate

2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 7167881) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID7167881
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCCOc2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H21ClN2O4/c1-2-3-12-24-20(25)18-7-5-4-6-17(18)19(23-24)21(26)28-14-13-27-16-10-8-15(22)9-11-16/h4-11H,2-3,12-14H2,1H3
InChIKeyKBPJALKIPUBBNP-UHFFFAOYSA-N
XLogP4.09
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019
2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898318
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167990
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7959542
[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 16591989
[2-(2-methoxyethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167911

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of 2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate (CID 7167881) is 2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)OCCOc2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of 2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is KBPJALKIPUBBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-2-3-12-24-20(25)18-7-5-4-6-17(18)19(23-24)21(26)28-14-13-27-16-10-8-15(22)9-11-16/h4-11H,2-3,12-14H2,1H3.
What are the key properties of 2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate?
2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7167881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).