[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C25H22FN3O4 — CID 41351015

IUPAC[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)Cc3n[nH]c(=O)c4ccccc34)c2C)cc1F
InChIInChI=1S/C25H22FN3O4/c1-14-8-9-17(11-21(14)26)29-15(2)10-20(16(29)3)23(30)13-33-24(31)12-22-18-6-4-5-7-19(18)25(32)28-27-22/h4-11H,12-13H2,1-3H3,(H,28,32)
InChIKeyYMWULDBCKCPOHA-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.75
Rot. Bonds6

About [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 41351015) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID41351015
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCc1ccc(-n2c(C)cc(C(=O)COC(=O)Cc3n[nH]c(=O)c4ccccc34)c2C)cc1F
InChIInChI=1S/C25H22FN3O4/c1-14-8-9-17(11-21(14)26)29-15(2)10-20(16(29)3)23(30)13-33-24(31)12-22-18-6-4-5-7-19(18)25(32)28-27-22/h4-11H,12-13H2,1-3H3,(H,28,32)
InChIKeyYMWULDBCKCPOHA-UHFFFAOYSA-N
XLogP3.75
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluorophenyl)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789942
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135959710
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066947
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-chloro-1,3-dimethylpyrazole-4-carboxylate
CID 46693471
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46819109
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-oxo-4-phenylbutanoate
CID 18287853
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2544771
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 3616050
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605081
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7225144
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30368436

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 41351015) is [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is Cc1ccc(-n2c(C)cc(C(=O)COC(=O)Cc3n[nH]c(=O)c4ccccc34)c2C)cc1F.
What is the InChIKey of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is YMWULDBCKCPOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-14-8-9-17(11-21(14)26)29-15(2)10-20(16(29)3)23(30)13-33-24(31)12-22-18-6-4-5-7-19(18)25(32)28-27-22/h4-11H,12-13H2,1-3H3,(H,28,32).
What are the key properties of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 447.47 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 41351015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).