2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C35H32N2O6 — CID 123656865

About 2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123656865) has the molecular formula C35H32N2O6 and a molecular weight of 576.65 g/mol. Its IUPAC name is 2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 123656865
• Molecular Formula: C35H32N2O6
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.23
• IUPAC Name: 2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OCc2ccn(C)c(=O)c2)cc(C)c1-c1c(C#N)ccc2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O
• InChI: InChI=1S/C35H32N2O6/c1-20-12-26(41-18-22-10-11-37(3)32(38)14-22)13-21(2)34(20)35-23(17-36)4-6-28-29(35)8-9-30(28)43-25-5-7-27-24(15-33(39)40)19-42-31(27)16-25/h4-7,10-14,16,24,30H,8-9,15,18-19H2,1-3H3,(H,39,40)
• InChIKey: RJFMUEYVEVAZGH-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 110.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123656865) is 2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-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-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCc2ccn(C)c(=O)c2)cc(C)c1-c1c(C#N)ccc2c1CCC2Oc1ccc2c(c1)OCC2CC(=O)O.

What is the InChIKey of 2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is RJFMUEYVEVAZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O6/c1-20-12-26(41-18-22-10-11-37(3)32(38)14-22)13-21(2)34(20)35-23(17-36)4-6-28-29(35)8-9-30(28)43-25-5-7-27-24(15-33(39)40)19-42-31(27)16-25/h4-7,10-14,16,24,30H,8-9,15,18-19H2,1-3H3,(H,39,40).

What are the key properties of 2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 576.65 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-cyano-4-[2,6-dimethyl-4-[(1-methyl-2-oxo-4-pyridinyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123656865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).