2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H35FO6 — CID 123694562

IUPAC2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(CCCC(C)(C)O)ccc1Oc1ccc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C32H35FO6/c1-19-15-20(5-4-14-32(2,3)36)6-11-26(19)39-27-13-10-25(33)31-24(27)9-12-28(31)38-22-7-8-23-21(16-30(34)35)18-37-29(23)17-22/h6-8,10-11,13,15,17,21,28,36H,4-5,9,12,14,16,18H2,1-3H3,(H,34,35)
InChIKeyIVKXBXHREXUSIR-UHFFFAOYSA-N
MW534.62 g/mol
LogP7.04
Rot. Bonds10

About 2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123694562) has the molecular formula C32H35FO6 and a molecular weight of 534.62 g/mol. Its IUPAC name is 2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID123694562
Molecular FormulaC32H35FO6
Molecular Weight534.62 g/mol
Exact Mass534.24
IUPAC Name2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1cc(CCCC(C)(C)O)ccc1Oc1ccc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C32H35FO6/c1-19-15-20(5-4-14-32(2,3)36)6-11-26(19)39-27-13-10-25(33)31-24(27)9-12-28(31)38-22-7-8-23-21(16-30(34)35)18-37-29(23)17-22/h6-8,10-11,13,15,17,21,28,36H,4-5,9,12,14,16,18H2,1-3H3,(H,34,35)
InChIKeyIVKXBXHREXUSIR-UHFFFAOYSA-N
XLogP7.04
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123694562) is 2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(CCCC(C)(C)O)ccc1Oc1ccc(F)c2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is IVKXBXHREXUSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FO6/c1-19-15-20(5-4-14-32(2,3)36)6-11-26(19)39-27-13-10-25(33)31-24(27)9-12-28(31)38-22-7-8-23-21(16-30(34)35)18-37-29(23)17-22/h6-8,10-11,13,15,17,21,28,36H,4-5,9,12,14,16,18H2,1-3H3,(H,34,35).
What are the key properties of 2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 534.62 g/mol, XLogP of 7.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)-2-methylphenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123694562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).