2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

C26H26O3 — CID 23111668

IUPAC2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCC3CC(=O)O)c1
InChIInChI=1S/C26H26O3/c1-17-5-3-6-18(2)26(17)22-8-4-7-19(13-22)16-29-23-11-12-24-20(14-23)9-10-21(24)15-25(27)28/h3-8,11-14,21H,9-10,15-16H2,1-2H3,(H,27,28)
InChIKeyBHRKGZMWOJNDKC-UHFFFAOYSA-N
MW386.49 g/mol
LogP6.05
Rot. Bonds6

About 2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid

2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (PubChem CID 23111668) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is 2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
PubChem CID23111668
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCC3CC(=O)O)c1
InChIInChI=1S/C26H26O3/c1-17-5-3-6-18(2)26(17)22-8-4-7-19(13-22)16-29-23-11-12-24-20(14-23)9-10-21(24)15-25(27)28/h3-8,11-14,21H,9-10,15-16H2,1-2H3,(H,27,28)
InChIKeyBHRKGZMWOJNDKC-UHFFFAOYSA-N
XLogP6.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The IUPAC name of 2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid (CID 23111668) is 2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CCC3CC(=O)O)c1.
What is the InChIKey of 2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
The InChIKey is BHRKGZMWOJNDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O3/c1-17-5-3-6-18(2)26(17)22-8-4-7-19(13-22)16-29-23-11-12-24-20(14-23)9-10-21(24)15-25(27)28/h3-8,11-14,21H,9-10,15-16H2,1-2H3,(H,27,28).
What are the key properties of 2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid?
2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid has a molecular weight of 386.49 g/mol, XLogP of 6.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid is sourced from PubChem (CID 23111668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).