[(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

C18H18O4 — CID 162666266

IUPAC[(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
SMILESCOc1ccc([C@H]2Oc3ccccc3[C@@H]2COC(C)=O)cc1
InChIInChI=1S/C18H18O4/c1-12(19)21-11-16-15-5-3-4-6-17(15)22-18(16)13-7-9-14(20-2)10-8-13/h3-10,16,18H,11H2,1-2H3/t16-,18+/m0/s1
InChIKeyOLFOGSQMZLQQQQ-FUHWJXTLSA-N
MW298.34 g/mol
LogP3.48
Rot. Bonds4

About [(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate

[(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate (PubChem CID 162666266) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
PubChem CID162666266
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate
SMILESCOc1ccc([C@H]2Oc3ccccc3[C@@H]2COC(C)=O)cc1
InChIInChI=1S/C18H18O4/c1-12(19)21-11-16-15-5-3-4-6-17(15)22-18(16)13-7-9-14(20-2)10-8-13/h3-10,16,18H,11H2,1-2H3/t16-,18+/m0/s1
InChIKeyOLFOGSQMZLQQQQ-FUHWJXTLSA-N
XLogP3.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate?
The IUPAC name of [(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate (CID 162666266) is [(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate.
What is the SMILES notation for [(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate?
The canonical SMILES for [(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate is COc1ccc([C@H]2Oc3ccccc3[C@@H]2COC(C)=O)cc1.
What is the InChIKey of [(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate?
The InChIKey is OLFOGSQMZLQQQQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H18O4/c1-12(19)21-11-16-15-5-3-4-6-17(15)22-18(16)13-7-9-14(20-2)10-8-13/h3-10,16,18H,11H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of [(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate?
[(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate has a molecular weight of 298.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl acetate is sourced from PubChem (CID 162666266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).