[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate

C20H14ClF3N2O4 — CID 42041294

IUPAC[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C20H14ClF3N2O4/c1-11-12-5-2-3-6-13(12)19(29)26(11)9-17(28)30-10-16(27)25-18-14(20(22,23)24)7-4-8-15(18)21/h2-8H,1,9-10H2,(H,25,27)
InChIKeyAVNPPOJVLNBAQG-UHFFFAOYSA-N
MW438.79 g/mol
LogP3.97
Rot. Bonds5

About [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate

[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (PubChem CID 42041294) has the molecular formula C20H14ClF3N2O4 and a molecular weight of 438.79 g/mol. Its IUPAC name is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
PubChem CID42041294
Molecular FormulaC20H14ClF3N2O4
Molecular Weight438.79 g/mol
Exact Mass438.06
IUPAC Name[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
SMILESC=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C20H14ClF3N2O4/c1-11-12-5-2-3-6-13(12)19(29)26(11)9-17(28)30-10-16(27)25-18-14(20(22,23)24)7-4-8-15(18)21/h2-8H,1,9-10H2,(H,25,27)
InChIKeyAVNPPOJVLNBAQG-UHFFFAOYSA-N
XLogP3.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.79
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate with MolForge

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Related Compounds

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16579571
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-benzamidobutanoate
CID 46819628
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554656
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 35985498
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 3-(4-oxocinnolin-1-yl)propanoate
CID 55444173
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 42040954
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] naphthalene-2-carboxylate
CID 7698551
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495599
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554687
N-[2-chloro-6-(trifluoromethyl)phenyl]propanamide
CID 64591639
[2-(2-chloroanilino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804535
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 16565506

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The IUPAC name of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate (CID 42041294) is [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The canonical SMILES for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is C=C1c2ccccc2C(=O)N1CC(=O)OCC(=O)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
The InChIKey is AVNPPOJVLNBAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N2O4/c1-11-12-5-2-3-6-13(12)19(29)26(11)9-17(28)30-10-16(27)25-18-14(20(22,23)24)7-4-8-15(18)21/h2-8H,1,9-10H2,(H,25,27).
What are the key properties of [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate?
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate has a molecular weight of 438.79 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate is sourced from PubChem (CID 42041294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).