[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

C17H13F4NO5 — CID 2607054

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)ccc1OC(F)F
InChIInChI=1S/C17H13F4NO5/c1-25-14-6-9(2-5-13(14)27-17(20)21)16(24)26-8-15(23)22-12-4-3-10(18)7-11(12)19/h2-7,17H,8H2,1H3,(H,22,23)
InChIKeyDCRRZBYXPSOBGN-UHFFFAOYSA-N
MW387.29 g/mol
LogP3.37
Rot. Bonds7

About [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate

[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 2607054) has the molecular formula C17H13F4NO5 and a molecular weight of 387.29 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID2607054
Molecular FormulaC17H13F4NO5
Molecular Weight387.29 g/mol
Exact Mass387.07
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)ccc1OC(F)F
InChIInChI=1S/C17H13F4NO5/c1-25-14-6-9(2-5-13(14)27-17(20)21)16(24)26-8-15(23)22-12-4-3-10(18)7-11(12)19/h2-7,17H,8H2,1H3,(H,22,23)
InChIKeyDCRRZBYXPSOBGN-UHFFFAOYSA-N
XLogP3.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607065
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712087
[2-(2-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607046
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(difluoromethoxy)benzoate
CID 2512889
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3,4-dimethoxybenzoate
CID 2349931
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214372
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214375
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 40750965
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 18195720
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-ethoxybenzoate
CID 2356763
[2-(cyclopentylamino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 2607084
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 2607054) is [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(F)cc2F)ccc1OC(F)F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is DCRRZBYXPSOBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NO5/c1-25-14-6-9(2-5-13(14)27-17(20)21)16(24)26-8-15(23)22-12-4-3-10(18)7-11(12)19/h2-7,17H,8H2,1H3,(H,22,23).
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 387.29 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 2607054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).