2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C34H31BrN2O7 — CID 118434828

About 2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 118434828) has the molecular formula C34H31BrN2O7 and a molecular weight of 659.53 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 118434828
• Molecular Formula: C34H31BrN2O7
• Molecular Weight: 659.53 g/mol
• Exact Mass: 658.13
• IUPAC Name: 2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(CO)C(=O)O)cc2Br)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C34H31BrN2O7/c1-21-25(6-3-7-27(21)24-8-9-30-33(14-24)42-11-10-41-30)20-44-32-15-31(43-19-23-5-2-4-22(12-23)16-36)26(13-28(32)35)17-37-29(18-38)34(39)40/h2-9,12-15,29,37-38H,10-11,17-20H2,1H3,(H,39,40)
• InChIKey: IKPFKGCPHQAIFU-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 130.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.53
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 118434828) is 2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(CO)C(=O)O)cc2Br)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is IKPFKGCPHQAIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31BrN2O7/c1-21-25(6-3-7-27(21)24-8-9-30-33(14-24)42-11-10-41-30)20-44-32-15-31(43-19-23-5-2-4-22(12-23)16-36)26(13-28(32)35)17-37-29(18-38)34(39)40/h2-9,12-15,29,37-38H,10-11,17-20H2,1H3,(H,39,40).

What are the key properties of 2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?

2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 659.53 g/mol, XLogP of 5.76, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 118434828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).