methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C28H27NO5 — CID 141472796

About methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 141472796) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• PubChem CID: 141472796
• Molecular Formula: C28H27NO5
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.19
• IUPAC Name: methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
• SMILES: COC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)cc(OCC#N)cc4C)c3)ccc21
• InChI: InChI=1S/C28H27NO5/c1-18-11-24(32-10-9-29)12-19(2)28(18)21-6-4-5-20(13-21)16-33-23-7-8-25-22(14-27(30)31-3)17-34-26(25)15-23/h4-8,11-13,15,22H,10,14,16-17H2,1-3H3/t22-/m1/s1
• InChIKey: LGCKDBOGGMRKKP-JOCHJYFZSA-N
• XLogP: 5.49
• TPSA: 77.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The IUPAC name of methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 141472796) is methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

What is the SMILES notation for methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The canonical SMILES for methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)cc(OCC#N)cc4C)c3)ccc21.

What is the InChIKey of methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

The InChIKey is LGCKDBOGGMRKKP-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27NO5/c1-18-11-24(32-10-9-29)12-19(2)28(18)21-6-4-5-20(13-21)16-33-23-7-8-25-22(14-27(30)31-3)17-34-26(25)15-23/h4-8,11-13,15,22H,10,14,16-17H2,1-3H3/t22-/m1/s1.

What are the key properties of methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?

methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 457.53 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 141472796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).