2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C31H37NO7S — CID 23157271

About 2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 23157271) has the molecular formula C31H37NO7S and a molecular weight of 567.70 g/mol. Its IUPAC name is 2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 23157271
• Molecular Formula: C31H37NO7S
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.23
• IUPAC Name: 2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1cc(OCC2(O)CCS(O)(O)CC2)cc(C)c1-c1cccc(CNc2ccc3c(c2)OCC3CC(=O)O)c1
• InChI: InChI=1S/C31H37NO7S/c1-20-12-26(39-19-31(35)8-10-40(36,37)11-9-31)13-21(2)30(20)23-5-3-4-22(14-23)17-32-25-6-7-27-24(15-29(33)34)18-38-28(27)16-25/h3-7,12-14,16,24,32,35-37H,8-11,15,17-19H2,1-2H3,(H,33,34)
• InChIKey: OIJXVVPIABGAIQ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 128.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 23157271) is 2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1cc(OCC2(O)CCS(O)(O)CC2)cc(C)c1-c1cccc(CNc2ccc3c(c2)OCC3CC(=O)O)c1.

What is the InChIKey of 2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is OIJXVVPIABGAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO7S/c1-20-12-26(39-19-31(35)8-10-40(36,37)11-9-31)13-21(2)30(20)23-5-3-4-22(14-23)17-32-25-6-7-27-24(15-29(33)34)18-38-28(27)16-25/h3-7,12-14,16,24,32,35-37H,8-11,15,17-19H2,1-2H3,(H,33,34).

What are the key properties of 2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 567.70 g/mol, XLogP of 6.19, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[3-[2,6-dimethyl-4-[(1,1,4-trihydroxythian-4-yl)methoxy]phenyl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 23157271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).