2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C28H24O4 — CID 23111791

IUPAC2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc2ccccc2c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C28H24O4/c1-18-9-10-20-6-2-3-8-25(20)28(18)21-7-4-5-19(13-21)16-31-23-11-12-24-22(14-27(29)30)17-32-26(24)15-23/h2-13,15,22H,14,16-17H2,1H3,(H,29,30)
InChIKeyKNSQGETUHCUBIQ-UHFFFAOYSA-N
MW424.50 g/mol
LogP6.34
Rot. Bonds6

About 2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23111791) has the molecular formula C28H24O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID23111791
Molecular FormulaC28H24O4
Molecular Weight424.50 g/mol
Exact Mass424.17
IUPAC Name2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc2ccccc2c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIInChI=1S/C28H24O4/c1-18-9-10-20-6-2-3-8-25(20)28(18)21-7-4-5-19(13-21)16-31-23-11-12-24-22(14-27(29)30)17-32-26(24)15-23/h2-13,15,22H,14,16-17H2,1H3,(H,29,30)
InChIKeyKNSQGETUHCUBIQ-UHFFFAOYSA-N
XLogP6.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23111791) is 2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1ccc2ccccc2c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1.
What is the InChIKey of 2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is KNSQGETUHCUBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4/c1-18-9-10-20-6-2-3-8-25(20)28(18)21-7-4-5-19(13-21)16-31-23-11-12-24-22(14-27(29)30)17-32-26(24)15-23/h2-13,15,22H,14,16-17H2,1H3,(H,29,30).
What are the key properties of 2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 424.50 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-(2-methylnaphthalen-1-yl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23111791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).