[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C17H14ClF2NO5 — CID 2565957

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)cc1OC
InChIInChI=1S/C17H14ClF2NO5/c1-24-14-4-3-9(5-15(14)25-2)21-16(22)8-26-17(23)10-6-12(19)13(20)7-11(10)18/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyNZCSIRQOYNRCTA-UHFFFAOYSA-N
MW385.75 g/mol
LogP3.43
Rot. Bonds6

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 2565957) has the molecular formula C17H14ClF2NO5 and a molecular weight of 385.75 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID2565957
Molecular FormulaC17H14ClF2NO5
Molecular Weight385.75 g/mol
Exact Mass385.05
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)cc1OC
InChIInChI=1S/C17H14ClF2NO5/c1-24-14-4-3-9(5-15(14)25-2)21-16(22)8-26-17(23)10-6-12(19)13(20)7-11(10)18/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyNZCSIRQOYNRCTA-UHFFFAOYSA-N
XLogP3.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.75
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649155
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528284
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 9229708
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate
CID 2487542
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544243
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
[2-(4-acetamidoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615045
[2-(2-carbamoylanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809950
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578358

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 2565957) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is COc1ccc(NC(=O)COC(=O)c2cc(F)c(F)cc2Cl)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is NZCSIRQOYNRCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO5/c1-24-14-4-3-9(5-15(14)25-2)21-16(22)8-26-17(23)10-6-12(19)13(20)7-11(10)18/h3-7H,8H2,1-2H3,(H,21,22).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 385.75 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2565957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).