ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate

C21H20ClFN2O4 — CID 3417775

IUPACethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CN2CCCC2=O)C(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C21H20ClFN2O4/c1-2-29-21(28)14-8-10-15(11-9-14)25(13-24-12-4-7-18(24)26)20(27)19-16(22)5-3-6-17(19)23/h3,5-6,8-11H,2,4,7,12-13H2,1H3
InChIKeyQMDJSSRYMMYXOP-UHFFFAOYSA-N
MW418.85 g/mol
LogP3.88
Rot. Bonds6

About ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate

ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate (PubChem CID 3417775) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate
PubChem CID3417775
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Nameethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(CN2CCCC2=O)C(=O)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C21H20ClFN2O4/c1-2-29-21(28)14-8-10-15(11-9-14)25(13-24-12-4-7-18(24)26)20(27)19-16(22)5-3-6-17(19)23/h3,5-6,8-11H,2,4,7,12-13H2,1H3
InChIKeyQMDJSSRYMMYXOP-UHFFFAOYSA-N
XLogP3.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate (CID 3417775) is ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(CN2CCCC2=O)C(=O)c2c(F)cccc2Cl)cc1.
What is the InChIKey of ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate?
The InChIKey is QMDJSSRYMMYXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-2-29-21(28)14-8-10-15(11-9-14)25(13-24-12-4-7-18(24)26)20(27)19-16(22)5-3-6-17(19)23/h3,5-6,8-11H,2,4,7,12-13H2,1H3.
What are the key properties of ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate?
ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate has a molecular weight of 418.85 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-6-fluorobenzoyl)-[(2-oxopyrrolidin-1-yl)methyl]amino]benzoate is sourced from PubChem (CID 3417775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).