2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid

C32H36FNO5 — CID 157385704

IUPAC2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Cc1cnc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C32H36FNO5/c1-18-11-23(38-10-9-32(3,4)37)12-19(2)29(18)24-7-8-26(33)30-21(5-6-25(24)30)13-20-14-27-31(34-16-20)22(17-39-27)15-28(35)36/h7-8,11-12,14,16,21-22,37H,5-6,9-10,13,15,17H2,1-4H3,(H,35,36)/t21-,22?/m0/s1
InChIKeyBLKBWEQPQFJSRH-HMTLIYDFSA-N
MW533.64 g/mol
LogP6.27
Rot. Bonds9

About 2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid

2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid (PubChem CID 157385704) has the molecular formula C32H36FNO5 and a molecular weight of 533.64 g/mol. Its IUPAC name is 2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
PubChem CID157385704
Molecular FormulaC32H36FNO5
Molecular Weight533.64 g/mol
Exact Mass533.26
IUPAC Name2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid
SMILESCc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Cc1cnc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C32H36FNO5/c1-18-11-23(38-10-9-32(3,4)37)12-19(2)29(18)24-7-8-26(33)30-21(5-6-25(24)30)13-20-14-27-31(34-16-20)22(17-39-27)15-28(35)36/h7-8,11-12,14,16,21-22,37H,5-6,9-10,13,15,17H2,1-4H3,(H,35,36)/t21-,22?/m0/s1
InChIKeyBLKBWEQPQFJSRH-HMTLIYDFSA-N
XLogP6.27
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?
The IUPAC name of 2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid (CID 157385704) is 2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid is Cc1cc(OCCC(C)(C)O)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Cc1cnc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?
The InChIKey is BLKBWEQPQFJSRH-HMTLIYDFSA-N. The full InChI is InChI=1S/C32H36FNO5/c1-18-11-23(38-10-9-32(3,4)37)12-19(2)29(18)24-7-8-26(33)30-21(5-6-25(24)30)13-20-14-27-31(34-16-20)22(17-39-27)15-28(35)36/h7-8,11-12,14,16,21-22,37H,5-6,9-10,13,15,17H2,1-4H3,(H,35,36)/t21-,22?/m0/s1.
What are the key properties of 2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid?
2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid has a molecular weight of 533.64 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S)-7-fluoro-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]-2,3-dihydrofuro[3,2-b]pyridin-3-yl]acetic acid is sourced from PubChem (CID 157385704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).