[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate

C20H22FNO5 — CID 9386855

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc(C)c(F)c2)cc1OCC
InChIInChI=1S/C20H22FNO5/c1-4-25-17-9-8-15(11-18(17)26-5-2)22-19(23)12-27-20(24)14-7-6-13(3)16(21)10-14/h6-11H,4-5,12H2,1-3H3,(H,22,23)
InChIKeyFTFNOOWGXYVMLL-UHFFFAOYSA-N
MW375.40 g/mol
LogP3.73
Rot. Bonds8

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386855) has the molecular formula C20H22FNO5 and a molecular weight of 375.40 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386855
Molecular FormulaC20H22FNO5
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2ccc(C)c(F)c2)cc1OCC
InChIInChI=1S/C20H22FNO5/c1-4-25-17-9-8-15(11-18(17)26-5-2)22-19(23)12-27-20(24)14-7-6-13(3)16(21)10-14/h6-11H,4-5,12H2,1-3H3,(H,22,23)
InChIKeyFTFNOOWGXYVMLL-UHFFFAOYSA-N
XLogP3.73
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712088
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 30028812
[2-(4-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386578
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
[2-(3,4-diethoxyanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7715006
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561915
[2-(3-acetylanilino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561869
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 42371527
[2-(3-chloroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386505

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate (CID 9386855) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is CCOc1ccc(NC(=O)COC(=O)c2ccc(C)c(F)c2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is FTFNOOWGXYVMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO5/c1-4-25-17-9-8-15(11-18(17)26-5-2)22-19(23)12-27-20(24)14-7-6-13(3)16(21)10-14/h6-11H,4-5,12H2,1-3H3,(H,22,23).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 375.40 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).