3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate

C23H26N2O4 — CID 55568775

IUPAC3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCCCOc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H26N2O4/c1-2-3-9-15-25-22(26)20-14-8-7-13-19(20)21(24-25)23(27)29-17-10-16-28-18-11-5-4-6-12-18/h4-8,11-14H,2-3,9-10,15-17H2,1H3
InChIKeyBBMHAWQWGSHHPS-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.21
Rot. Bonds10

About 3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate

3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 55568775) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID55568775
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCCCOc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H26N2O4/c1-2-3-9-15-25-22(26)20-14-8-7-13-19(20)21(24-25)23(27)29-17-10-16-28-18-11-5-4-6-12-18/h4-8,11-14H,2-3,9-10,15-17H2,1H3
InChIKeyBBMHAWQWGSHHPS-UHFFFAOYSA-N
XLogP4.21
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.21
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
2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167881
2-phenoxyethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7557613
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
2-(4-methoxyphenoxy)ethyl 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
CID 7898318
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2533328
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
4-oxo-3-(2-phenoxyethyl)phthalazine-1-carboxylate
CID 7870157

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of 3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate (CID 55568775) is 3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for 3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for 3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OCCCOc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is BBMHAWQWGSHHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-2-3-9-15-25-22(26)20-14-8-7-13-19(20)21(24-25)23(27)29-17-10-16-28-18-11-5-4-6-12-18/h4-8,11-14H,2-3,9-10,15-17H2,1H3.
What are the key properties of 3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate?
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 55568775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).