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

C31H33FO6 — CID 90199624

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(O)CCCc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)cc1
InChIInChI=1S/C31H33FO6/c1-31(2,35)15-3-4-19-5-7-21(8-6-19)37-26-14-12-25(32)30-24(26)11-13-27(30)38-22-9-10-23-20(16-29(33)34)18-36-28(23)17-22/h5-10,12,14,17,20,27,35H,3-4,11,13,15-16,18H2,1-2H3,(H,33,34)/t20-,27-/m1/s1
InChIKeyARYDZEZHNQBWNQ-NFQMXDRXSA-N
MW520.60 g/mol
LogP6.73
Rot. Bonds10

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

2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90199624) has the molecular formula C31H33FO6 and a molecular weight of 520.60 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90199624
Molecular FormulaC31H33FO6
Molecular Weight520.60 g/mol
Exact Mass520.23
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCC(C)(O)CCCc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)cc1
InChIInChI=1S/C31H33FO6/c1-31(2,35)15-3-4-19-5-7-21(8-6-19)37-26-14-12-25(32)30-24(26)11-13-27(30)38-22-9-10-23-20(16-29(33)34)18-36-28(23)17-22/h5-10,12,14,17,20,27,35H,3-4,11,13,15-16,18H2,1-2H3,(H,33,34)/t20-,27-/m1/s1
InChIKeyARYDZEZHNQBWNQ-NFQMXDRXSA-N
XLogP6.73
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-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-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90199624) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-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-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CC(C)(O)CCCc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)cc1.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is ARYDZEZHNQBWNQ-NFQMXDRXSA-N. The full InChI is InChI=1S/C31H33FO6/c1-31(2,35)15-3-4-19-5-7-21(8-6-19)37-26-14-12-25(32)30-24(26)11-13-27(30)38-22-9-10-23-20(16-29(33)34)18-36-28(23)17-22/h5-10,12,14,17,20,27,35H,3-4,11,13,15-16,18H2,1-2H3,(H,33,34)/t20-,27-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 520.60 g/mol, XLogP of 6.73, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-[4-(4-hydroxy-4-methylpentyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90199624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).