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

C17H15ClFNO5 — CID 46859616

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C17H15ClFNO5/c1-23-14-6-4-11(8-15(14)24-2)20-16(21)9-25-17(22)10-3-5-13(19)12(18)7-10/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyDQEUKFCZGYLLCF-UHFFFAOYSA-N
MW367.76 g/mol
LogP3.29
Rot. Bonds6

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

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate (PubChem CID 46859616) has the molecular formula C17H15ClFNO5 and a molecular weight of 367.76 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
PubChem CID46859616
Molecular FormulaC17H15ClFNO5
Molecular Weight367.76 g/mol
Exact Mass367.06
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(F)c(Cl)c2)cc1OC
InChIInChI=1S/C17H15ClFNO5/c1-23-14-6-4-11(8-15(14)24-2)20-16(21)9-25-17(22)10-3-5-13(19)12(18)7-10/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyDQEUKFCZGYLLCF-UHFFFAOYSA-N
XLogP3.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 2562417
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702259
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649155
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565957
[2-(4-chloroanilino)-2-oxoethyl] 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 25439557
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859587
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 1191663
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859628
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-ethylbenzoate
CID 2607173
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7814936
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate (CID 46859616) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate is COc1ccc(NC(=O)COC(=O)c2ccc(F)c(Cl)c2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate?
The InChIKey is DQEUKFCZGYLLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO5/c1-23-14-6-4-11(8-15(14)24-2)20-16(21)9-25-17(22)10-3-5-13(19)12(18)7-10/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate has a molecular weight of 367.76 g/mol, XLogP of 3.29, 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] 3-chloro-4-fluorobenzoate is sourced from PubChem (CID 46859616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).