[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate

C19H17ClF3NO6 — CID 2338192

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(OC)c1OC
InChIInChI=1S/C19H17ClF3NO6/c1-27-14-7-5-11(16(28-2)17(14)29-3)18(26)30-9-15(25)24-10-4-6-13(20)12(8-10)19(21,22)23/h4-8H,9H2,1-3H3,(H,24,25)
InChIKeySYFGBLZMNNAQBK-UHFFFAOYSA-N
MW447.79 g/mol
LogP4.18
Rot. Bonds7

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 2338192) has the molecular formula C19H17ClF3NO6 and a molecular weight of 447.79 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID2338192
Molecular FormulaC19H17ClF3NO6
Molecular Weight447.79 g/mol
Exact Mass447.07
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(OC)c1OC
InChIInChI=1S/C19H17ClF3NO6/c1-27-14-7-5-11(16(28-2)17(14)29-3)18(26)30-9-15(25)24-10-4-6-13(20)12(8-10)19(21,22)23/h4-8H,9H2,1-3H3,(H,24,25)
InChIKeySYFGBLZMNNAQBK-UHFFFAOYSA-N
XLogP4.18
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.79
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 2338192) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c(OC)c1OC.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is SYFGBLZMNNAQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO6/c1-27-14-7-5-11(16(28-2)17(14)29-3)18(26)30-9-15(25)24-10-4-6-13(20)12(8-10)19(21,22)23/h4-8H,9H2,1-3H3,(H,24,25).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 447.79 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 2338192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).