2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C26H26O4 — CID 161452999

IUPAC2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cccc(C)c1-c1cccc(CCc2ccc3c(c2)OC[C@H]3CC(=O)O)c1O
InChIInChI=1S/C26H26O4/c1-16-5-3-6-17(2)25(16)22-8-4-7-19(26(22)29)11-9-18-10-12-21-20(14-24(27)28)15-30-23(21)13-18/h3-8,10,12-13,20,29H,9,11,14-15H2,1-2H3,(H,27,28)/t20-/m1/s1
InChIKeyWATWFXKWGKFIER-HXUWFJFHSA-N
MW402.49 g/mol
LogP5.41
Rot. Bonds6

About 2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 161452999) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID161452999
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cccc(C)c1-c1cccc(CCc2ccc3c(c2)OC[C@H]3CC(=O)O)c1O
InChIInChI=1S/C26H26O4/c1-16-5-3-6-17(2)25(16)22-8-4-7-19(26(22)29)11-9-18-10-12-21-20(14-24(27)28)15-30-23(21)13-18/h3-8,10,12-13,20,29H,9,11,14-15H2,1-2H3,(H,27,28)/t20-/m1/s1
InChIKeyWATWFXKWGKFIER-HXUWFJFHSA-N
XLogP5.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R)-6-methyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 98789085
2-(6-chloro-2,3-dihydro-1-benzofuran-3-yl)acetic acid
CID 83754448
2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 23111692
2-[(3S)-6-[[(1S)-6-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059060
2-[6-[[(1R)-5-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 71059169
2-[(3S,8S)-3-[3-(2,6-dimethylphenyl)phenyl]-2,3,7,8-tetrahydrofuro[2,3-g][1,4]benzodioxin-8-yl]acetic acid
CID 71613312
2-[6-[[2-methyl-3-(7-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77185118
2-[(3R)-4-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129462509
2-[(3S)-6-[[3-(4,6-dimethyl-2-morpholin-4-ylpyrimidin-5-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 67129273
2-[6-[(2-hydroxy-4-methylphenyl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123398259
2-[(3S)-6-[[3-[3-fluoro-2,6-dimethyl-4-[(3S)-oxolan-3-yl]oxyphenyl]-2-methylphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 151625722
2-[(3S)-6-[[2-methyl-3-(2-methylimidazo[1,2-a]pyridin-3-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 67129254

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 161452999) is 2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cccc(C)c1-c1cccc(CCc2ccc3c(c2)OC[C@H]3CC(=O)O)c1O.
What is the InChIKey of 2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is WATWFXKWGKFIER-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26O4/c1-16-5-3-6-17(2)25(16)22-8-4-7-19(26(22)29)11-9-18-10-12-21-20(14-24(27)28)15-30-23(21)13-18/h3-8,10,12-13,20,29H,9,11,14-15H2,1-2H3,(H,27,28)/t20-/m1/s1.
What are the key properties of 2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 402.49 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[2-[3-(2,6-dimethylphenyl)-2-hydroxyphenyl]ethyl]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 161452999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).