[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate

C22H24FNO6 — CID 55532600

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCC2)cc(OC)c1OC
InChIInChI=1S/C22H24FNO6/c1-27-17-11-16(12-18(28-2)20(17)29-3)24-19(25)13-30-21(26)22(9-4-10-22)14-5-7-15(23)8-6-14/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,24,25)
InChIKeyLDDPYONVHIYJED-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.46
Rot. Bonds8

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate (PubChem CID 55532600) has the molecular formula C22H24FNO6 and a molecular weight of 417.43 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
PubChem CID55532600
Molecular FormulaC22H24FNO6
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCC2)cc(OC)c1OC
InChIInChI=1S/C22H24FNO6/c1-27-17-11-16(12-18(28-2)20(17)29-3)24-19(25)13-30-21(26)22(9-4-10-22)14-5-7-15(23)8-6-14/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,24,25)
InChIKeyLDDPYONVHIYJED-UHFFFAOYSA-N
XLogP3.46
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866395
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55538734
(2-anilino-2-oxoethyl) 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866420
[2-oxo-2-(3-sulfamoylanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55532301
[2-(4-tert-butylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2422072
[2-(4-acetylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2417695
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2336023
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866472
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2355135
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 46790871
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866428
[2-(3-cyanoanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866415

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate (CID 55532600) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate is COc1cc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCC2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
The InChIKey is LDDPYONVHIYJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO6/c1-27-17-11-16(12-18(28-2)20(17)29-3)24-19(25)13-30-21(26)22(9-4-10-22)14-5-7-15(23)8-6-14/h5-8,11-12H,4,9-10,13H2,1-3H3,(H,24,25).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 55532600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).