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

C19H20F3NO5 — CID 2513120

IUPAC[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)c(OC)c1
InChIInChI=1S/C19H20F3NO5/c1-11-7-15(12(2)23(11)10-19(20,21)22)16(24)9-28-18(25)14-6-5-13(26-3)8-17(14)27-4/h5-8H,9-10H2,1-4H3
InChIKeyNKCKTPFVLBRYNS-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.72
Rot. Bonds7

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

[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate (PubChem CID 2513120) has the molecular formula C19H20F3NO5 and a molecular weight of 399.37 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
PubChem CID2513120
Molecular FormulaC19H20F3NO5
Molecular Weight399.37 g/mol
Exact Mass399.13
IUPAC Name[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)c(OC)c1
InChIInChI=1S/C19H20F3NO5/c1-11-7-15(12(2)23(11)10-19(20,21)22)16(24)9-28-18(25)14-6-5-13(26-3)8-17(14)27-4/h5-8H,9-10H2,1-4H3
InChIKeyNKCKTPFVLBRYNS-UHFFFAOYSA-N
XLogP3.72
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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] 2,4-dimethoxybenzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate (CID 2513120) is [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)c(OC)c1.
What is the InChIKey of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate?
The InChIKey is NKCKTPFVLBRYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO5/c1-11-7-15(12(2)23(11)10-19(20,21)22)16(24)9-28-18(25)14-6-5-13(26-3)8-17(14)27-4/h5-8H,9-10H2,1-4H3.
What are the key properties of [2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate?
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethoxybenzoate has a molecular weight of 399.37 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 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] 2,4-dimethoxybenzoate is sourced from PubChem (CID 2513120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).