[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C17H13ClF2N2O4 — CID 9229708

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C17H13ClF2N2O4/c1-21-16(24)9-2-4-10(5-3-9)22-15(23)8-26-17(25)11-6-13(19)14(20)7-12(11)18/h2-7H,8H2,1H3,(H,21,24)(H,22,23)
InChIKeyIIIRYBGTKLGMBA-UHFFFAOYSA-N
MW382.75 g/mol
LogP2.77
Rot. Bonds5

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 9229708) has the molecular formula C17H13ClF2N2O4 and a molecular weight of 382.75 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID9229708
Molecular FormulaC17H13ClF2N2O4
Molecular Weight382.75 g/mol
Exact Mass382.05
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C17H13ClF2N2O4/c1-21-16(24)9-2-4-10(5-3-9)22-15(23)8-26-17(25)11-6-13(19)14(20)7-12(11)18/h2-7H,8H2,1H3,(H,21,24)(H,22,23)
InChIKeyIIIRYBGTKLGMBA-UHFFFAOYSA-N
XLogP2.77
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.75
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8627145
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664457
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388125
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565957
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528284
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540649
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2417027
[2-(methylcarbamoylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 4650274
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18123039
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8650177

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 9229708) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is CNC(=O)c1ccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is IIIRYBGTKLGMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N2O4/c1-21-16(24)9-2-4-10(5-3-9)22-15(23)8-26-17(25)11-6-13(19)14(20)7-12(11)18/h2-7H,8H2,1H3,(H,21,24)(H,22,23).
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 382.75 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 9229708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).