3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate

C22H23FN2O4 — CID 42982120

IUPAC3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCCCOc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H23FN2O4/c1-2-3-13-25-21(26)19-8-5-4-7-18(19)20(24-25)22(27)29-15-6-14-28-17-11-9-16(23)10-12-17/h4-5,7-12H,2-3,6,13-15H2,1H3
InChIKeyCDTGYNPWITVIEL-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.96
Rot. Bonds9

About 3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate

3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 42982120) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID42982120
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCCCOc2ccc(F)cc2)c2ccccc2c1=O
InChIInChI=1S/C22H23FN2O4/c1-2-3-13-25-21(26)19-8-5-4-7-18(19)20(24-25)22(27)29-15-6-14-28-17-11-9-16(23)10-12-17/h4-5,7-12H,2-3,6,13-15H2,1H3
InChIKeyCDTGYNPWITVIEL-UHFFFAOYSA-N
XLogP3.96
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.96
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-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167881
2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898318
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370
(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167990
(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 9097297
(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55443591
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
[2-(2-methoxyethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167911
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167876

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate (CID 42982120) is 3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)OCCCOc2ccc(F)cc2)c2ccccc2c1=O.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is CDTGYNPWITVIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-2-3-13-25-21(26)19-8-5-4-7-18(19)20(24-25)22(27)29-15-6-14-28-17-11-9-16(23)10-12-17/h4-5,7-12H,2-3,6,13-15H2,1H3.
What are the key properties of 3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate?
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 42982120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).