[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate

C20H21ClFNO5 — CID 7363359

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1OCC
InChIInChI=1S/C20H21ClFNO5/c1-3-8-27-19-16(21)9-13(10-17(19)26-4-2)20(25)28-12-18(24)23-15-7-5-6-14(22)11-15/h5-7,9-11H,3-4,8,12H2,1-2H3,(H,23,24)
InChIKeyKRAXKKYQLIFRNL-UHFFFAOYSA-N
MW409.84 g/mol
LogP4.46
Rot. Bonds9

About [2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate

[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate (PubChem CID 7363359) has the molecular formula C20H21ClFNO5 and a molecular weight of 409.84 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
PubChem CID7363359
Molecular FormulaC20H21ClFNO5
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
SMILESCCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1OCC
InChIInChI=1S/C20H21ClFNO5/c1-3-8-27-19-16(21)9-13(10-17(19)26-4-2)20(25)28-12-18(24)23-15-7-5-6-14(22)11-15/h5-7,9-11H,3-4,8,12H2,1-2H3,(H,23,24)
InChIKeyKRAXKKYQLIFRNL-UHFFFAOYSA-N
XLogP4.46
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 7363378
3-chloro-5-ethoxy-N-[3-(propanoylamino)phenyl]-4-propoxybenzamide
CID 38024353
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859628
[2-(3-acetamidoanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7358995
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 42371527
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 4025774
[2-(4-cyanoanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 7684145
3-chloro-5-ethoxy-N-(3-methoxyphenyl)-4-propoxybenzamide
CID 3610784
[2-(methylcarbamoylamino)-2-oxoethyl] 4-butoxy-3-chloro-5-ethoxybenzoate
CID 7684481
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42486896
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate
CID 16514327
[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654549

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate (CID 7363359) is [2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate is CCCOc1c(Cl)cc(C(=O)OCC(=O)Nc2cccc(F)c2)cc1OCC.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
The InChIKey is KRAXKKYQLIFRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO5/c1-3-8-27-19-16(21)9-13(10-17(19)26-4-2)20(25)28-12-18(24)23-15-7-5-6-14(22)11-15/h5-7,9-11H,3-4,8,12H2,1-2H3,(H,23,24).
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate?
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate has a molecular weight of 409.84 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-5-ethoxy-4-propoxybenzoate is sourced from PubChem (CID 7363359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).