[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate

C17H13ClF3NO5 — CID 55326292

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c1OC(F)F
InChIInChI=1S/C17H13ClF3NO5/c1-25-13-4-2-3-10(15(13)27-17(20)21)16(24)26-8-14(23)22-9-5-6-12(19)11(18)7-9/h2-7,17H,8H2,1H3,(H,22,23)
InChIKeySAJBWOYHDLHSQJ-UHFFFAOYSA-N
MW403.74 g/mol
LogP3.88
Rot. Bonds7

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 55326292) has the molecular formula C17H13ClF3NO5 and a molecular weight of 403.74 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
PubChem CID55326292
Molecular FormulaC17H13ClF3NO5
Molecular Weight403.74 g/mol
Exact Mass403.04
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c1OC(F)F
InChIInChI=1S/C17H13ClF3NO5/c1-25-13-4-2-3-10(15(13)27-17(20)21)16(24)26-8-14(23)22-9-5-6-12(19)11(18)7-9/h2-7,17H,8H2,1H3,(H,22,23)
InChIKeySAJBWOYHDLHSQJ-UHFFFAOYSA-N
XLogP3.88
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.74
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 2691735
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18075540
(E)-N-(3-chloro-4-fluorophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 9192215
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 16529519
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 16528284
[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-(4-carbamoylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503755
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626
N-(3-chloro-4-fluorophenyl)-3-(2,3-dimethoxyphenyl)propanamide
CID 9404697

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate (CID 55326292) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)c1OC(F)F.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is SAJBWOYHDLHSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3NO5/c1-25-13-4-2-3-10(15(13)27-17(20)21)16(24)26-8-14(23)22-9-5-6-12(19)11(18)7-9/h2-7,17H,8H2,1H3,(H,22,23).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 403.74 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 55326292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).