[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate

C19H18F3NO5 — CID 7712088

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)ccc1OC(F)F
InChIInChI=1S/C19H18F3NO5/c1-3-26-16-8-12(5-7-15(16)28-19(21)22)18(25)27-10-17(24)23-13-6-4-11(2)14(20)9-13/h4-9,19H,3,10H2,1-2H3,(H,23,24)
InChIKeyAVKZKPJKKYCGNU-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.93
Rot. Bonds8

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate (PubChem CID 7712088) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
PubChem CID7712088
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)ccc1OC(F)F
InChIInChI=1S/C19H18F3NO5/c1-3-26-16-8-12(5-7-15(16)28-19(21)22)18(25)27-10-17(24)23-13-6-4-11(2)14(20)9-13/h4-9,19H,3,10H2,1-2H3,(H,23,24)
InChIKeyAVKZKPJKKYCGNU-UHFFFAOYSA-N
XLogP3.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386855
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712285
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712087
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712231
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712119
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2397865
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609685
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860713
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-methylbenzoate
CID 2562809
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(4-tert-butylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7214375

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate (CID 7712088) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate is CCOc1cc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)ccc1OC(F)F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
The InChIKey is AVKZKPJKKYCGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO5/c1-3-26-16-8-12(5-7-15(16)28-19(21)22)18(25)27-10-17(24)23-13-6-4-11(2)14(20)9-13/h4-9,19H,3,10H2,1-2H3,(H,23,24).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate has a molecular weight of 397.35 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate is sourced from PubChem (CID 7712088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).