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

C27H26O4 — CID 71059060

IUPAC2-[(3S)-6-[[(1S)-6-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cccc(C)c1-c1ccc2c(c1)[C@@H](Oc1ccc3c(c1)OC[C@H]3CC(=O)O)CC2
InChIInChI=1S/C27H26O4/c1-16-4-3-5-17(2)27(16)19-7-6-18-8-11-24(23(18)12-19)31-21-9-10-22-20(13-26(28)29)15-30-25(22)14-21/h3-7,9-10,12,14,20,24H,8,11,13,15H2,1-2H3,(H,28,29)/t20-,24+/m1/s1
InChIKeyCWYVEFKPBJKVCL-YKSBVNFPSA-N
MW414.50 g/mol
LogP5.99
Rot. Bonds5

About 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

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 (PubChem CID 71059060) has the molecular formula C27H26O4 and a molecular weight of 414.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(3S)-6-[[(1S)-6-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID71059060
Molecular FormulaC27H26O4
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Name2-[(3S)-6-[[(1S)-6-(2,6-dimethylphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cccc(C)c1-c1ccc2c(c1)[C@@H](Oc1ccc3c(c1)OC[C@H]3CC(=O)O)CC2
InChIInChI=1S/C27H26O4/c1-16-4-3-5-17(2)27(16)19-7-6-18-8-11-24(23(18)12-19)31-21-9-10-22-20(13-26(28)29)15-30-25(22)14-21/h3-7,9-10,12,14,20,24H,8,11,13,15H2,1-2H3,(H,28,29)/t20-,24+/m1/s1
InChIKeyCWYVEFKPBJKVCL-YKSBVNFPSA-N
XLogP5.99
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.50
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1-c1ccc2c(c1)[C@@H](Oc1ccc3c(c1)OC[C@H]3CC(=O)O)CC2.
What is the InChIKey of 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?
The InChIKey is CWYVEFKPBJKVCL-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H26O4/c1-16-4-3-5-17(2)27(16)19-7-6-18-8-11-24(23(18)12-19)31-21-9-10-22-20(13-26(28)29)15-30-25(22)14-21/h3-7,9-10,12,14,20,24H,8,11,13,15H2,1-2H3,(H,28,29)/t20-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 414.50 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71059060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).