[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate

C25H25FN2O4 — CID 46819109

IUPAC[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(C)c(F)c3)c2C)cc1
InChIInChI=1S/C25H25FN2O4/c1-15-5-10-21(12-23(15)26)28-16(2)11-22(17(28)3)24(30)14-32-25(31)20-8-6-19(7-9-20)13-27-18(4)29/h5-12H,13-14H2,1-4H3,(H,27,29)
InChIKeyHVXXTQCOIXBSGS-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.22
Rot. Bonds7

About [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate

[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate (PubChem CID 46819109) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
PubChem CID46819109
Molecular FormulaC25H25FN2O4
Molecular Weight436.48 g/mol
Exact Mass436.18
IUPAC Name[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(C)c(F)c3)c2C)cc1
InChIInChI=1S/C25H25FN2O4/c1-15-5-10-21(12-23(15)26)28-16(2)11-22(17(28)3)24(30)14-32-25(31)20-8-6-19(7-9-20)13-27-18(4)29/h5-12H,13-14H2,1-4H3,(H,27,29)
InChIKeyHVXXTQCOIXBSGS-UHFFFAOYSA-N
XLogP4.22
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 46818899
[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] 4-acetamidobenzoate
CID 7654382
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 40623326
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 3495336
[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] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066947
[2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2452741
[2-[1-(4-methoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2470136
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2398695
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959574
[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(methylsulfinylmethyl)benzoate
CID 46692470

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate (CID 46819109) is [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)OCC(=O)c2cc(C)n(-c3ccc(C)c(F)c3)c2C)cc1.
What is the InChIKey of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate?
The InChIKey is HVXXTQCOIXBSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-15-5-10-21(12-23(15)26)28-16(2)11-22(17(28)3)24(30)14-32-25(31)20-8-6-19(7-9-20)13-27-18(4)29/h5-12H,13-14H2,1-4H3,(H,27,29).
What are the key properties of [2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate?
[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(acetamidomethyl)benzoate has a molecular weight of 436.48 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 46819109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).