[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate

C20H19ClN2O4 — CID 24593473

IUPAC[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
SMILESCc1oc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCC2)c(C#N)c1C
InChIInChI=1S/C20H19ClN2O4/c1-12-13(2)27-18(16(12)10-22)23-17(24)11-26-19(25)20(8-3-9-20)14-4-6-15(21)7-5-14/h4-7H,3,8-9,11H2,1-2H3,(H,23,24)
InChIKeyWJQOOZQOGRKBNK-UHFFFAOYSA-N
MW386.84 g/mol
LogP4.03
Rot. Bonds5

About [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate

[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate (PubChem CID 24593473) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
PubChem CID24593473
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate
SMILESCc1oc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCC2)c(C#N)c1C
InChIInChI=1S/C20H19ClN2O4/c1-12-13(2)27-18(16(12)10-22)23-17(24)11-26-19(25)20(8-3-9-20)14-4-6-15(21)7-5-14/h4-7H,3,8-9,11H2,1-2H3,(H,23,24)
InChIKeyWJQOOZQOGRKBNK-UHFFFAOYSA-N
XLogP4.03
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
The IUPAC name of [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate (CID 24593473) is [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate.
What is the SMILES notation for [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
The canonical SMILES for [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate is Cc1oc(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCC2)c(C#N)c1C.
What is the InChIKey of [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
The InChIKey is WJQOOZQOGRKBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c1-12-13(2)27-18(16(12)10-22)23-17(24)11-26-19(25)20(8-3-9-20)14-4-6-15(21)7-5-14/h4-7H,3,8-9,11H2,1-2H3,(H,23,24).
What are the key properties of [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate?
[2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate has a molecular weight of 386.84 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dimethylfuran-2-yl)amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 24593473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).