1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile

C17H21NO3 — CID 115350166

About 1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile

1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile (PubChem CID 115350166) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile
• PubChem CID: 115350166
• Molecular Formula: C17H21NO3
• Molecular Weight: 287.36 g/mol
• Exact Mass: 287.15
• IUPAC Name: 1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile
• SMILES: COc1cc2c(cc1C(O)C1(C#N)CCCC1)OC(C)C2
• InChI: InChI=1S/C17H21NO3/c1-11-7-12-8-15(20-2)13(9-14(12)21-11)16(19)17(10-18)5-3-4-6-17/h8-9,11,16,19H,3-7H2,1-2H3
• InChIKey: FKBKVGRFWCDULM-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 62.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.36
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile?

The IUPAC name of 1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile (CID 115350166) is 1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile.

What is the SMILES notation for 1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile?

The canonical SMILES for 1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile is COc1cc2c(cc1C(O)C1(C#N)CCCC1)OC(C)C2.

What is the InChIKey of 1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile?

The InChIKey is FKBKVGRFWCDULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-7-12-8-15(20-2)13(9-14(12)21-11)16(19)17(10-18)5-3-4-6-17/h8-9,11,16,19H,3-7H2,1-2H3.

What are the key properties of 1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile?

1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile has a molecular weight of 287.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[hydroxy-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 115350166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).