2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C30H32FNO6 — CID 90199839

IUPAC2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-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)nc1
InChIInChI=1S/C30H32FNO6/c1-30(2,35)13-3-4-18-5-12-27(32-16-18)38-24-11-9-23(31)29-22(24)8-10-25(29)37-20-6-7-21-19(14-28(33)34)17-36-26(21)15-20/h5-7,9,11-12,15-16,19,25,35H,3-4,8,10,13-14,17H2,1-2H3,(H,33,34)/t19-,25-/m1/s1
InChIKeyVIDVHFGOAIIAIS-KBMIEXCESA-N
MW521.59 g/mol
LogP6.12
Rot. Bonds10

About 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90199839) has the molecular formula C30H32FNO6 and a molecular weight of 521.59 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-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-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID90199839
Molecular FormulaC30H32FNO6
Molecular Weight521.59 g/mol
Exact Mass521.22
IUPAC Name2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-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)nc1
InChIInChI=1S/C30H32FNO6/c1-30(2,35)13-3-4-18-5-12-27(32-16-18)38-24-11-9-23(31)29-22(24)8-10-25(29)37-20-6-7-21-19(14-28(33)34)17-36-26(21)15-20/h5-7,9,11-12,15-16,19,25,35H,3-4,8,10,13-14,17H2,1-2H3,(H,33,34)/t19-,25-/m1/s1
InChIKeyVIDVHFGOAIIAIS-KBMIEXCESA-N
XLogP6.12
TPSA98.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.59
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-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-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-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-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90199839) is 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-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-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-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-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-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)nc1.
What is the InChIKey of 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is VIDVHFGOAIIAIS-KBMIEXCESA-N. The full InChI is InChI=1S/C30H32FNO6/c1-30(2,35)13-3-4-18-5-12-27(32-16-18)38-24-11-9-23(31)29-22(24)8-10-25(29)37-20-6-7-21-19(14-28(33)34)17-36-26(21)15-20/h5-7,9,11-12,15-16,19,25,35H,3-4,8,10,13-14,17H2,1-2H3,(H,33,34)/t19-,25-/m1/s1.
What are the key properties of 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 521.59 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[(1R)-7-fluoro-4-[[5-(4-hydroxy-4-methylpentyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90199839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).