2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C33H31F5O6 — CID 121407984

About 2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 121407984) has the molecular formula C33H31F5O6 and a molecular weight of 618.60 g/mol. Its IUPAC name is 2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 121407984
• Molecular Formula: C33H31F5O6
• Molecular Weight: 618.60 g/mol
• Exact Mass: 618.20
• IUPAC Name: 2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: O=C(O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(OC(O)C4CCC(F)(F)CC4)cc3)ccc21
• InChI: InChI=1S/C33H31F5O6/c34-32(35)13-11-19(12-14-32)31(41)44-21-3-1-18(2-4-21)30-25-8-10-27(24(25)7-9-26(30)33(36,37)38)43-22-5-6-23-20(15-29(39)40)17-42-28(23)16-22/h1-7,9,16,19-20,27,31,41H,8,10-15,17H2,(H,39,40)/t20?,27-,31?/m1/s1
• InChIKey: BQUKZKQZQUPGAE-CJGLCPHRSA-N
• XLogP: 7.91
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.60
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 121407984) is 2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-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-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(OC(O)C4CCC(F)(F)CC4)cc3)ccc21.

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

The InChIKey is BQUKZKQZQUPGAE-CJGLCPHRSA-N. The full InChI is InChI=1S/C33H31F5O6/c34-32(35)13-11-19(12-14-32)31(41)44-21-3-1-18(2-4-21)30-25-8-10-27(24(25)7-9-26(30)33(36,37)38)43-22-5-6-23-20(15-29(39)40)17-42-28(23)16-22/h1-7,9,16,19-20,27,31,41H,8,10-15,17H2,(H,39,40)/t20?,27-,31?/m1/s1.

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

2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 618.60 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-4-[4-[(4,4-difluorocyclohexyl)-hydroxymethoxy]phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 121407984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).