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

C21H21ClF3NO5 — CID 993572

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OCC
InChIInChI=1S/C21H21ClF3NO5/c1-3-29-17-8-5-13(9-18(17)30-4-2)10-20(28)31-12-19(27)26-14-6-7-16(22)15(11-14)21(23,24)25/h5-9,11H,3-4,10,12H2,1-2H3,(H,26,27)
InChIKeyMQPKSPPNPROLMK-UHFFFAOYSA-N
MW459.85 g/mol
LogP4.88
Rot. Bonds9

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

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate (PubChem CID 993572) has the molecular formula C21H21ClF3NO5 and a molecular weight of 459.85 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
PubChem CID993572
Molecular FormulaC21H21ClF3NO5
Molecular Weight459.85 g/mol
Exact Mass459.11
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
SMILESCCOc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OCC
InChIInChI=1S/C21H21ClF3NO5/c1-3-29-17-8-5-13(9-18(17)30-4-2)10-20(28)31-12-19(27)26-14-6-7-16(22)15(11-14)21(23,24)25/h5-9,11H,3-4,10,12H2,1-2H3,(H,26,27)
InChIKeyMQPKSPPNPROLMK-UHFFFAOYSA-N
XLogP4.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.85
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750405
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71822991
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823029
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 2101244
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-hydroxyphenyl)acetate
CID 8672049
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 8018923
[2-(3-ethylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823037
[2-(4-butylanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823001
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705523
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823043
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate
CID 71823024

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate (CID 993572) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate is CCOc1ccc(CC(=O)OCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OCC.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate?
The InChIKey is MQPKSPPNPROLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO5/c1-3-29-17-8-5-13(9-18(17)30-4-2)10-20(28)31-12-19(27)26-14-6-7-16(22)15(11-14)21(23,24)25/h5-9,11H,3-4,10,12H2,1-2H3,(H,26,27).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate has a molecular weight of 459.85 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(3,4-diethoxyphenyl)acetate is sourced from PubChem (CID 993572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).