[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate

C21H21ClFNO5 — CID 55538734

IUPAC[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCC2)c(OC)cc1Cl
InChIInChI=1S/C21H21ClFNO5/c1-27-17-11-16(18(28-2)10-15(17)22)24-19(25)12-29-20(26)21(8-3-9-21)13-4-6-14(23)7-5-13/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,24,25)
InChIKeyKGUIXBLCCKRQOE-UHFFFAOYSA-N
MW421.85 g/mol
LogP4.10
Rot. Bonds7

About [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate

[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate (PubChem CID 55538734) has the molecular formula C21H21ClFNO5 and a molecular weight of 421.85 g/mol. Its IUPAC name is [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
PubChem CID55538734
Molecular FormulaC21H21ClFNO5
Molecular Weight421.85 g/mol
Exact Mass421.11
IUPAC Name[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
SMILESCOc1cc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCC2)c(OC)cc1Cl
InChIInChI=1S/C21H21ClFNO5/c1-27-17-11-16(18(28-2)10-15(17)22)24-19(25)12-29-20(26)21(8-3-9-21)13-4-6-14(23)7-5-13/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,24,25)
InChIKeyKGUIXBLCCKRQOE-UHFFFAOYSA-N
XLogP4.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.85
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866472
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate
CID 55532600
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1-carboxylate
CID 55480019
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-fluorophenoxy)acetamide
CID 8501524
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7996261
[2-(2,5-dimethylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866428
[2-(3-methoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866395
[2-(4-chloroanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2336023
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2355135
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866426
(2-anilino-2-oxoethyl) 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866420
N-(4-chloro-2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 113198551

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate (CID 55538734) is [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate is COc1cc(NC(=O)COC(=O)C2(c3ccc(F)cc3)CCC2)c(OC)cc1Cl.
What is the InChIKey of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
The InChIKey is KGUIXBLCCKRQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO5/c1-27-17-11-16(18(28-2)10-15(17)22)24-19(25)12-29-20(26)21(8-3-9-21)13-4-6-14(23)7-5-13/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,24,25).
What are the key properties of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate?
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate has a molecular weight of 421.85 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 55538734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).