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

C31H34O5 — CID 73388924

IUPACmethyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)cc(OC5CCCC5)cc4C)c3)ccc21
InChIInChI=1S/C31H34O5/c1-20-13-27(36-25-9-4-5-10-25)14-21(2)31(20)23-8-6-7-22(15-23)18-34-26-11-12-28-24(16-30(32)33-3)19-35-29(28)17-26/h6-8,11-15,17,24-25H,4-5,9-10,16,18-19H2,1-3H3/t24-/m1/s1
InChIKeyQWPCLDFPPXIQTL-XMMPIXPASA-N
MW486.61 g/mol
LogP6.91
Rot. Bonds8

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

methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 73388924) has the molecular formula C31H34O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID73388924
Molecular FormulaC31H34O5
Molecular Weight486.61 g/mol
Exact Mass486.24
IUPAC Namemethyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)cc(OC5CCCC5)cc4C)c3)ccc21
InChIInChI=1S/C31H34O5/c1-20-13-27(36-25-9-4-5-10-25)14-21(2)31(20)23-8-6-7-22(15-23)18-34-26-11-12-28-24(16-30(32)33-3)19-35-29(28)17-26/h6-8,11-15,17,24-25H,4-5,9-10,16,18-19H2,1-3H3/t24-/m1/s1
InChIKeyQWPCLDFPPXIQTL-XMMPIXPASA-N
XLogP6.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.61
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 73388924) is methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-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-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(OCc3cccc(-c4c(C)cc(OC5CCCC5)cc4C)c3)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is QWPCLDFPPXIQTL-XMMPIXPASA-N. The full InChI is InChI=1S/C31H34O5/c1-20-13-27(36-25-9-4-5-10-25)14-21(2)31(20)23-8-6-7-22(15-23)18-34-26-11-12-28-24(16-30(32)33-3)19-35-29(28)17-26/h6-8,11-15,17,24-25H,4-5,9-10,16,18-19H2,1-3H3/t24-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 486.61 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 73388924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).