(1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate

C22H25NO5 — CID 67671433

IUPAC(1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate
SMILESCC(C)(C)C(OC(=O)c1c(C#N)ccc2cocc12)C(=O)OC1CCCCC1
InChIInChI=1S/C22H25NO5/c1-22(2,3)19(21(25)27-16-7-5-4-6-8-16)28-20(24)18-14(11-23)9-10-15-12-26-13-17(15)18/h9-10,12-13,16,19H,4-8H2,1-3H3
InChIKeyCQCBCDOYPCYLRH-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.75
Rot. Bonds4

About (1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate

(1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate (PubChem CID 67671433) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Name(1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate
PubChem CID67671433
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate
SMILESCC(C)(C)C(OC(=O)c1c(C#N)ccc2cocc12)C(=O)OC1CCCCC1
InChIInChI=1S/C22H25NO5/c1-22(2,3)19(21(25)27-16-7-5-4-6-8-16)28-20(24)18-14(11-23)9-10-15-12-26-13-17(15)18/h9-10,12-13,16,19H,4-8H2,1-3H3
InChIKeyCQCBCDOYPCYLRH-UHFFFAOYSA-N
XLogP4.75
TPSA89.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate?
The IUPAC name of (1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate (CID 67671433) is (1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate.
What is the SMILES notation for (1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate?
The canonical SMILES for (1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate is CC(C)(C)C(OC(=O)c1c(C#N)ccc2cocc12)C(=O)OC1CCCCC1.
What is the InChIKey of (1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate?
The InChIKey is CQCBCDOYPCYLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-22(2,3)19(21(25)27-16-7-5-4-6-8-16)28-20(24)18-14(11-23)9-10-15-12-26-13-17(15)18/h9-10,12-13,16,19H,4-8H2,1-3H3.
What are the key properties of (1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate?
(1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyloxy-3,3-dimethyl-1-oxobutan-2-yl) 5-cyano-2-benzofuran-4-carboxylate is sourced from PubChem (CID 67671433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).