5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate

C20H27NO5 — CID 159366219

IUPAC5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@H]1C.COc1ccc2oc(C(N)=O)cc2c1
InChIInChI=1S/C10H9NO3.C10H18O2/c1-13-7-2-3-8-6(4-7)5-9(14-8)10(11)12;1-3-12-10(11)9-7-5-4-6-8(9)2/h2-5H,1H3,(H2,11,12);8-9H,3-7H2,1-2H3/t;8-,9-/m.1/s1
InChIKeyLJDTZURPONNKCE-LNKMSKNTSA-N
MW361.44 g/mol
LogP3.92
Rot. Bonds4

About 5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate

5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate (PubChem CID 159366219) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate
PubChem CID159366219
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@H]1C.COc1ccc2oc(C(N)=O)cc2c1
InChIInChI=1S/C10H9NO3.C10H18O2/c1-13-7-2-3-8-6(4-7)5-9(14-8)10(11)12;1-3-12-10(11)9-7-5-4-6-8(9)2/h2-5H,1H3,(H2,11,12);8-9H,3-7H2,1-2H3/t;8-,9-/m.1/s1
InChIKeyLJDTZURPONNKCE-LNKMSKNTSA-N
XLogP3.92
TPSA91.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate?
The IUPAC name of 5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate (CID 159366219) is 5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for 5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for 5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCCC[C@H]1C.COc1ccc2oc(C(N)=O)cc2c1.
What is the InChIKey of 5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate?
The InChIKey is LJDTZURPONNKCE-LNKMSKNTSA-N. The full InChI is InChI=1S/C10H9NO3.C10H18O2/c1-13-7-2-3-8-6(4-7)5-9(14-8)10(11)12;1-3-12-10(11)9-7-5-4-6-8(9)2/h2-5H,1H3,(H2,11,12);8-9H,3-7H2,1-2H3/t;8-,9-/m.1/s1.
What are the key properties of 5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate?
5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-benzofuran-2-carboxamide;trans-ethyl (1R,2R)-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 159366219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).