[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

C19H16ClFN2O4 — CID 8726467

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H16ClFN2O4/c20-15-10-13(21)6-7-16(15)22-17(24)11-27-19(26)12-3-1-4-14(9-12)23-8-2-5-18(23)25/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,22,24)
InChIKeyIQNRWGMDLKBNRV-UHFFFAOYSA-N
MW390.80 g/mol
LogP3.40
Rot. Bonds5

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8726467) has the molecular formula C19H16ClFN2O4 and a molecular weight of 390.80 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8726467
Molecular FormulaC19H16ClFN2O4
Molecular Weight390.80 g/mol
Exact Mass390.08
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(COC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H16ClFN2O4/c20-15-10-13(21)6-7-16(15)22-17(24)11-27-19(26)12-3-1-4-14(9-12)23-8-2-5-18(23)25/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,22,24)
InChIKeyIQNRWGMDLKBNRV-UHFFFAOYSA-N
XLogP3.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8726445
[2-(3-fluorophenyl)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8678174
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728852
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728238
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727172
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728554
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536241
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729283
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064694
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727203
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-fluorobenzoate
CID 8612544
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728202

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8726467) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is O=C(COC(=O)c1cccc(N2CCCC2=O)c1)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is IQNRWGMDLKBNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O4/c20-15-10-13(21)6-7-16(15)22-17(24)11-27-19(26)12-3-1-4-14(9-12)23-8-2-5-18(23)25/h1,3-4,6-7,9-10H,2,5,8,11H2,(H,22,24).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 390.80 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8726467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).