2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C30H27F3O6 — CID 121407963

About 2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 121407963) has the molecular formula C30H27F3O6 and a molecular weight of 540.53 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 121407963
• Molecular Formula: C30H27F3O6
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: O=C(O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(O[C@@H]4CCOC4)cc3)ccc21
• InChI: InChI=1S/C30H27F3O6/c31-30(32,33)25-9-7-23-24(29(25)17-1-3-19(4-2-17)38-21-11-12-36-16-21)8-10-26(23)39-20-5-6-22-18(13-28(34)35)15-37-27(22)14-20/h1-7,9,14,18,21,26H,8,10-13,15-16H2,(H,34,35)/t18-,21-,26-/m1/s1
• InChIKey: FJSRRBLEDJUBKU-KAWPREARSA-N
• XLogP: 6.56
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-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)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 121407963) is 2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-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)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-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)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)C[C@@H]1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(O[C@@H]4CCOC4)cc3)ccc21.

What is the InChIKey of 2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is FJSRRBLEDJUBKU-KAWPREARSA-N. The full InChI is InChI=1S/C30H27F3O6/c31-30(32,33)25-9-7-23-24(29(25)17-1-3-19(4-2-17)38-21-11-12-36-16-21)8-10-26(23)39-20-5-6-22-18(13-28(34)35)15-37-27(22)14-20/h1-7,9,14,18,21,26H,8,10-13,15-16H2,(H,34,35)/t18-,21-,26-/m1/s1.

What are the key properties of 2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 540.53 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1R)-4-[4-[(3R)-oxolan-3-yl]oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 121407963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).