2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C26H25O5- — CID 23111692

IUPAC2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOc1ccc(COc2ccc3c(c2)OCC3CC(=O)[O-])cc1-c1c(C)cccc1C
InChIInChI=1S/C26H26O5/c1-16-5-4-6-17(2)26(16)22-11-18(7-10-23(22)29-3)14-30-20-8-9-21-19(12-25(27)28)15-31-24(21)13-20/h4-11,13,19H,12,14-15H2,1-3H3,(H,27,28)/p-1
InChIKeyNTLYITJZTYVBSH-UHFFFAOYSA-M
MW417.48 g/mol
LogP4.17
Rot. Bonds7

About 2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 23111692) has the molecular formula C26H25O5- and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Name2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID23111692
Molecular FormulaC26H25O5-
Molecular Weight417.48 g/mol
Exact Mass417.17
IUPAC Name2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOc1ccc(COc2ccc3c(c2)OCC3CC(=O)[O-])cc1-c1c(C)cccc1C
InChIInChI=1S/C26H26O5/c1-16-5-4-6-17(2)26(16)22-11-18(7-10-23(22)29-3)14-30-20-8-9-21-19(12-25(27)28)15-31-24(21)13-20/h4-11,13,19H,12,14-15H2,1-3H3,(H,27,28)/p-1
InChIKeyNTLYITJZTYVBSH-UHFFFAOYSA-M
XLogP4.17
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Related Compounds

2-[6-[[3-[2-(4-hydroxyphenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377359
2-[6-[[3-[2-(3-aminophenyl)ethynyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 141377350
methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 73388924
methyl 2-[(3S)-6-[[3-[4-(cyanomethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 141472796
2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123746153
2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127029853
methyl 2-[(3S)-6-[[9-(1,1-dioxothian-4-yl)oxy-11-methyl-6,7-dihydrobenzo[d][1]benzoxepin-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 118629907
2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656906
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218
2-[6-[[3-[4-(cyclohexylmethoxy)-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 144836540
2-[(3S)-6-[[3-(3,3,4,6-tetramethyl-2H-1-benzofuran-5-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 90647059
2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118051808

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of 2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 23111692) is 2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for 2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for 2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COc1ccc(COc2ccc3c(c2)OCC3CC(=O)[O-])cc1-c1c(C)cccc1C.
What is the InChIKey of 2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is NTLYITJZTYVBSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H26O5/c1-16-5-4-6-17(2)26(16)22-11-18(7-10-23(22)29-3)14-30-20-8-9-21-19(12-25(27)28)15-31-24(21)13-20/h4-11,13,19H,12,14-15H2,1-3H3,(H,27,28)/p-1.
What are the key properties of 2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 417.48 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 23111692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).