[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate

C17H13ClF2N2O5 — CID 9342392

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H13ClF2N2O5/c18-9-1-3-11(14(23)5-9)17(26)27-8-16(25)21-7-15(24)22-10-2-4-12(19)13(20)6-10/h1-6,23H,7-8H2,(H,21,25)(H,22,24)
InChIKeyUYZYJSMWHNVMKO-UHFFFAOYSA-N
MW398.75 g/mol
LogP2.24
Rot. Bonds6

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate (PubChem CID 9342392) has the molecular formula C17H13ClF2N2O5 and a molecular weight of 398.75 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
PubChem CID9342392
Molecular FormulaC17H13ClF2N2O5
Molecular Weight398.75 g/mol
Exact Mass398.05
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
SMILESO=C(COC(=O)c1ccc(Cl)cc1O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C17H13ClF2N2O5/c18-9-1-3-11(14(23)5-9)17(26)27-8-16(25)21-7-15(24)22-10-2-4-12(19)13(20)6-10/h1-6,23H,7-8H2,(H,21,25)(H,22,24)
InChIKeyUYZYJSMWHNVMKO-UHFFFAOYSA-N
XLogP2.24
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.75
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate with MolForge

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Related Compounds

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 9007151
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-(2-oxopyrrolidin-1-yl)benzoate
CID 32553124
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 9019884
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 18282506
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290660
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 9229414
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 9346635
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500121
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018627
[2-oxo-2-(prop-2-ynylamino)ethyl] 4-chloro-2-hydroxybenzoate
CID 9342415
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 9196545
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-ethoxyacetate
CID 9289649

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate (CID 9342392) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate is O=C(COC(=O)c1ccc(Cl)cc1O)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
The InChIKey is UYZYJSMWHNVMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O5/c18-9-1-3-11(14(23)5-9)17(26)27-8-16(25)21-7-15(24)22-10-2-4-12(19)13(20)6-10/h1-6,23H,7-8H2,(H,21,25)(H,22,24).
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate has a molecular weight of 398.75 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 9342392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).