2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid

C27H26O6 — CID 18351725

IUPAC2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
SMILESCC(COCc1coc2c(OCC(=O)O)cccc12)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26O6/c1-19(33-26(20-9-4-2-5-10-20)21-11-6-3-7-12-21)15-30-16-22-17-32-27-23(22)13-8-14-24(27)31-18-25(28)29/h2-14,17,19,26H,15-16,18H2,1H3,(H,28,29)
InChIKeyHNLRLVRXPQYWEQ-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.61
Rot. Bonds11

About 2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid

2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid (PubChem CID 18351725) has the molecular formula C27H26O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
PubChem CID18351725
Molecular FormulaC27H26O6
Molecular Weight446.50 g/mol
Exact Mass446.17
IUPAC Name2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid
SMILESCC(COCc1coc2c(OCC(=O)O)cccc12)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H26O6/c1-19(33-26(20-9-4-2-5-10-20)21-11-6-3-7-12-21)15-30-16-22-17-32-27-23(22)13-8-14-24(27)31-18-25(28)29/h2-14,17,19,26H,15-16,18H2,1H3,(H,28,29)
InChIKeyHNLRLVRXPQYWEQ-UHFFFAOYSA-N
XLogP5.61
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The IUPAC name of 2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid (CID 18351725) is 2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid is CC(COCc1coc2c(OCC(=O)O)cccc12)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid?
The InChIKey is HNLRLVRXPQYWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O6/c1-19(33-26(20-9-4-2-5-10-20)21-11-6-3-7-12-21)15-30-16-22-17-32-27-23(22)13-8-14-24(27)31-18-25(28)29/h2-14,17,19,26H,15-16,18H2,1H3,(H,28,29).
What are the key properties of 2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid?
2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid has a molecular weight of 446.50 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-benzhydryloxypropoxymethyl)-1-benzofuran-7-yl]oxy]acetic acid is sourced from PubChem (CID 18351725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).