[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate

C17H16F3NO4 — CID 2625080

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H16F3NO4/c1-10-7-14(11(2)21(10)9-17(18,19)20)15(23)8-25-16(24)12-3-5-13(22)6-4-12/h3-7,22H,8-9H2,1-2H3
InChIKeyXOSXXXSOKCLBQO-UHFFFAOYSA-N
MW355.31 g/mol
LogP3.41
Rot. Bonds5

About [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 2625080) has the molecular formula C17H16F3NO4 and a molecular weight of 355.31 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
PubChem CID2625080
Molecular FormulaC17H16F3NO4
Molecular Weight355.31 g/mol
Exact Mass355.10
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CC(F)(F)F
InChIInChI=1S/C17H16F3NO4/c1-10-7-14(11(2)21(10)9-17(18,19)20)15(23)8-25-16(24)12-3-5-13(22)6-4-12/h3-7,22H,8-9H2,1-2H3
InChIKeyXOSXXXSOKCLBQO-UHFFFAOYSA-N
XLogP3.41
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-Dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)propanoate
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[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2424508
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-hydroxybenzoate
CID 2524412
[2-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2534686
4-Hydroxybenzoic acid [2-[1-(2-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl] ester
CID 2535434
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-difluorobenzoate
CID 2555172
[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 2628887
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 3371382
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 3894146
[2-[1-(2,3-Dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 3932057
[2-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 4802652
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 2-hydroxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate (CID 2625080) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate is Cc1cc(C(=O)COC(=O)c2ccc(O)cc2)c(C)n1CC(F)(F)F.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is XOSXXXSOKCLBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO4/c1-10-7-14(11(2)21(10)9-17(18,19)20)15(23)8-25-16(24)12-3-5-13(22)6-4-12/h3-7,22H,8-9H2,1-2H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 355.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 2625080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).