acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene

C28H30O4S — CID 144792270

IUPACacetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
SMILESCC(=O)O.COc1cc(C)c(-c2cccc3c2CCC3Oc2ccc3c(c2)SCC3)c(C)c1
InChIInChI=1S/C26H26O2S.C2H4O2/c1-16-13-20(27-3)14-17(2)26(16)23-6-4-5-22-21(23)9-10-24(22)28-19-8-7-18-11-12-29-25(18)15-19;1-2(3)4/h4-8,13-15,24H,9-12H2,1-3H3;1H3,(H,3,4)
InChIKeyNABJKVPXGMLTKI-UHFFFAOYSA-N
MW462.61 g/mol
LogP6.78
Rot. Bonds4

About acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene

acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene (PubChem CID 144792270) has the molecular formula C28H30O4S and a molecular weight of 462.61 g/mol. Its IUPAC name is acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Nameacetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
PubChem CID144792270
Molecular FormulaC28H30O4S
Molecular Weight462.61 g/mol
Exact Mass462.19
IUPAC Nameacetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
SMILESCC(=O)O.COc1cc(C)c(-c2cccc3c2CCC3Oc2ccc3c(c2)SCC3)c(C)c1
InChIInChI=1S/C26H26O2S.C2H4O2/c1-16-13-20(27-3)14-17(2)26(16)23-6-4-5-22-21(23)9-10-24(22)28-19-8-7-18-11-12-29-25(18)15-19;1-2(3)4/h4-8,13-15,24H,9-12H2,1-3H3;1H3,(H,3,4)
InChIKeyNABJKVPXGMLTKI-UHFFFAOYSA-N
XLogP6.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene with MolForge

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Related Compounds

acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
CID 144792289
6-[[4-[2,6-dimethyl-4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
CID 144792245
2-[6-[[4-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridin-3-yl]acetic acid
CID 123198072
acetic acid;6-[[4-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]-5-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrothieno[3,2-c]pyridine
CID 144792241
2-[6-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408293
2-[6-[[(1R)-4-(1,2,4-trimethyl-6-oxo-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059185
6-[[4-(4-butoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridine;ethyl acetate
CID 144792235
methyl 2-[6-[[4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77360224
methyl 2-[(3S)-6-[[(1R)-4-(2,4-dimethyl-3-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 67814005
5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one
CID 52919103
5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
CID 67121856
5-[4-[[(1R)-4-phenyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-thiazol-3-one
CID 67973087

Frequently Asked Questions

What is the IUPAC name of acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene?
The IUPAC name of acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene (CID 144792270) is acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene is CC(=O)O.COc1cc(C)c(-c2cccc3c2CCC3Oc2ccc3c(c2)SCC3)c(C)c1.
What is the InChIKey of acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene?
The InChIKey is NABJKVPXGMLTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O2S.C2H4O2/c1-16-13-20(27-3)14-17(2)26(16)23-6-4-5-22-21(23)9-10-24(22)28-19-8-7-18-11-12-29-25(18)15-19;1-2(3)4/h4-8,13-15,24H,9-12H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene?
acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene has a molecular weight of 462.61 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;6-[[4-(4-methoxy-2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 144792270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).