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

C41H34ClN3O6 — CID 118435112

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

2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid (PubChem CID 118435112) has the molecular formula C41H34ClN3O6 and a molecular weight of 700.19 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid
• PubChem CID: 118435112
• Molecular Formula: C41H34ClN3O6
• Molecular Weight: 700.19 g/mol
• Exact Mass: 699.21
• IUPAC Name: 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid
• SMILES: Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(Cc3cccc(C#N)c3)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C41H34ClN3O6/c1-26-32(9-4-10-34(26)31-11-12-37-40(19-31)49-14-13-48-37)25-51-39-20-38(50-24-30-8-3-7-29(16-30)22-44)33(18-35(39)42)23-45-36(41(46)47)17-27-5-2-6-28(15-27)21-43/h2-12,15-16,18-20,36,45H,13-14,17,23-25H2,1H3,(H,46,47)
• InChIKey: CTTOWBORSWWUOU-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.19
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid (CID 118435112) is 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid.

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

The canonical SMILES for 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC(Cc3cccc(C#N)c3)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.

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

The InChIKey is CTTOWBORSWWUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34ClN3O6/c1-26-32(9-4-10-34(26)31-11-12-37-40(19-31)49-14-13-48-37)25-51-39-20-38(50-24-30-8-3-7-29(16-30)22-44)33(18-35(39)42)23-45-36(41(46)47)17-27-5-2-6-28(15-27)21-43/h2-12,15-16,18-20,36,45H,13-14,17,23-25H2,1H3,(H,46,47).

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

2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid has a molecular weight of 700.19 g/mol, XLogP of 7.77, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid is sourced from PubChem (CID 118435112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).