3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane

C27H28O3S — CID 141396451

IUPAC3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane
SMILESCc1cc(OC2CCOC2)cc(C)c1-c1cccc(COc2ccc3c(c2)SCC3)c1
InChIInChI=1S/C27H28O3S/c1-18-12-25(30-24-8-10-28-17-24)13-19(2)27(18)22-5-3-4-20(14-22)16-29-23-7-6-21-9-11-31-26(21)15-23/h3-7,12-15,24H,8-11,16-17H2,1-2H3
InChIKeyIPWMESPXDZFMDI-UHFFFAOYSA-N
MW432.59 g/mol
LogP6.37
Rot. Bonds6

About 3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane

3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane (PubChem CID 141396451) has the molecular formula C27H28O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane.

Molecular Properties

Compound Name3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane
PubChem CID141396451
Molecular FormulaC27H28O3S
Molecular Weight432.59 g/mol
Exact Mass432.18
IUPAC Name3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane
SMILESCc1cc(OC2CCOC2)cc(C)c1-c1cccc(COc2ccc3c(c2)SCC3)c1
InChIInChI=1S/C27H28O3S/c1-18-12-25(30-24-8-10-28-17-24)13-19(2)27(18)22-5-3-4-20(14-22)16-29-23-7-6-21-9-11-31-26(21)15-23/h3-7,12-15,24H,8-11,16-17H2,1-2H3
InChIKeyIPWMESPXDZFMDI-UHFFFAOYSA-N
XLogP6.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane with MolForge

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Related Compounds

2-[(3S)-6-[[3-[2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656814
2-[6-[[3-[3-fluoro-2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 78140735
2-[(3S)-6-[[3-(2,6-dimethyl-4-piperidin-4-yloxyphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71656906
methyl 2-[(3S)-6-[[3-(4-cyclopentyloxy-2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 73388924
[(3R)-6-[[2-amino-5-[2,6-dimethyl-4-(oxolan-3-yloxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]methanol
CID 163931504
2-[6-[[3-[2,6-dimethyl-4-(oxan-4-ylmethoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 118051808
4-[4-[3-(methoxymethyl)phenyl]-3,5-dimethylphenoxy]thiane 1,1-dioxide
CID 67121803
6-[[3-(2,4-dimethyl-3-pyridinyl)phenyl]methoxy]-2,3-dihydrothieno[3,2-c]pyridine
CID 144792213
6-methyl-7-[3-(oxolan-3-yloxymethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 167861849
(2S)-2-[6-[[3-[2,6-dimethyl-4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 135378512
(3R)-3-(4-fluoro-3-methylphenoxy)oxolane
CID 170235553
(3R)-3-(4-bromo-3-methylphenoxy)oxolane
CID 138986690

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane?
The IUPAC name of 3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane (CID 141396451) is 3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane.
What is the SMILES notation for 3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane?
The canonical SMILES for 3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane is Cc1cc(OC2CCOC2)cc(C)c1-c1cccc(COc2ccc3c(c2)SCC3)c1.
What is the InChIKey of 3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane?
The InChIKey is IPWMESPXDZFMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O3S/c1-18-12-25(30-24-8-10-28-17-24)13-19(2)27(18)22-5-3-4-20(14-22)16-29-23-7-6-21-9-11-31-26(21)15-23/h3-7,12-15,24H,8-11,16-17H2,1-2H3.
What are the key properties of 3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane?
3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane has a molecular weight of 432.59 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,3-dihydro-1-benzothiophen-6-yloxymethyl)phenyl]-3,5-dimethylphenoxy]oxolane is sourced from PubChem (CID 141396451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).