[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

C21H19FN2O5 — CID 46814496

IUPAC[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)c2ccc(OC)c(F)c2)c2ccccc2c1=O
InChIInChI=1S/C21H19FN2O5/c1-3-10-24-20(26)15-7-5-4-6-14(15)19(23-24)21(27)29-12-17(25)13-8-9-18(28-2)16(22)11-13/h4-9,11H,3,10,12H2,1-2H3
InChIKeyNHHJSYVDKQISRL-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.99
Rot. Bonds7

About [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (PubChem CID 46814496) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
PubChem CID46814496
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)c2ccc(OC)c(F)c2)c2ccccc2c1=O
InChIInChI=1S/C21H19FN2O5/c1-3-10-24-20(26)15-7-5-4-6-14(15)19(23-24)21(27)29-12-17(25)13-8-9-18(28-2)16(22)11-13/h4-9,11H,3,10,12H2,1-2H3
InChIKeyNHHJSYVDKQISRL-UHFFFAOYSA-N
XLogP2.99
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2533328
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966054
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42984427
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602915
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502830
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597334
[2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7189889
(4-methoxycarbonylphenyl)methyl 4-oxo-3-propylphthalazine-1-carboxylate
CID 2680368
[2-oxo-2-(propan-2-ylamino)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602836
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 41077523

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The IUPAC name of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate (CID 46814496) is [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The canonical SMILES for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is CCCn1nc(C(=O)OCC(=O)c2ccc(OC)c(F)c2)c2ccccc2c1=O.
What is the InChIKey of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
The InChIKey is NHHJSYVDKQISRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-3-10-24-20(26)15-7-5-4-6-14(15)19(23-24)21(27)29-12-17(25)13-8-9-18(28-2)16(22)11-13/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate?
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate is sourced from PubChem (CID 46814496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).