(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate

C21H20F2N2O3 — CID 55443591

IUPAC(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCc2cccc(F)c2F)c2ccccc2c1=O
InChIInChI=1S/C21H20F2N2O3/c1-2-3-6-12-25-20(26)16-10-5-4-9-15(16)19(24-25)21(27)28-13-14-8-7-11-17(22)18(14)23/h4-5,7-11H,2-3,6,12-13H2,1H3
InChIKeyQPYGMSDLVNYRLS-UHFFFAOYSA-N
MW386.40 g/mol
LogP4.22
Rot. Bonds7

About (2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate

(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 55443591) has the molecular formula C21H20F2N2O3 and a molecular weight of 386.40 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID55443591
Molecular FormulaC21H20F2N2O3
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCc2cccc(F)c2F)c2ccccc2c1=O
InChIInChI=1S/C21H20F2N2O3/c1-2-3-6-12-25-20(26)16-10-5-4-9-15(16)19(24-25)21(27)28-13-14-8-7-11-17(22)18(14)23/h4-5,7-11H,2-3,6,12-13H2,1H3
InChIKeyQPYGMSDLVNYRLS-UHFFFAOYSA-N
XLogP4.22
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167990
[2-(2-fluoroanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2419905
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
(4-nitrophenyl)methyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7169536
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120
(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-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of (2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate (CID 55443591) is (2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for (2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for (2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OCc2cccc(F)c2F)c2ccccc2c1=O.
What is the InChIKey of (2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is QPYGMSDLVNYRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O3/c1-2-3-6-12-25-20(26)16-10-5-4-9-15(16)19(24-25)21(27)28-13-14-8-7-11-17(22)18(14)23/h4-5,7-11H,2-3,6,12-13H2,1H3.
What are the key properties of (2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate?
(2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 386.40 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 55443591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).