[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

C17H14Cl2FNO5 — CID 8649155

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)cc1OC
InChIInChI=1S/C17H14Cl2FNO5/c1-24-14-4-3-9(5-15(14)25-2)21-16(22)8-26-17(23)10-6-13(20)12(19)7-11(10)18/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyHTCNLQKAVFVHBR-UHFFFAOYSA-N
MW402.21 g/mol
LogP3.95
Rot. Bonds6

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8649155) has the molecular formula C17H14Cl2FNO5 and a molecular weight of 402.21 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8649155
Molecular FormulaC17H14Cl2FNO5
Molecular Weight402.21 g/mol
Exact Mass401.02
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)cc1OC
InChIInChI=1S/C17H14Cl2FNO5/c1-24-14-4-3-9(5-15(14)25-2)21-16(22)8-26-17(23)10-6-13(20)12(19)7-11(10)18/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyHTCNLQKAVFVHBR-UHFFFAOYSA-N
XLogP3.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 53.95
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-chloro-4,5-difluorobenzoate
CID 2565957
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859616
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8627145
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528284
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649189
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2544243
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate
CID 2487542
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8653025
[2-(4-acetamidoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615045
[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] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (CID 8649155) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is COc1ccc(NC(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is HTCNLQKAVFVHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FNO5/c1-24-14-4-3-9(5-15(14)25-2)21-16(22)8-26-17(23)10-6-13(20)12(19)7-11(10)18/h3-7H,8H2,1-2H3,(H,21,22).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 402.21 g/mol, XLogP of 3.95, 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] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8649155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).