2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methoxyphenyl]methyliminomethyl]-3-hydroxypropanoic acid

C36H34N2O8 — CID 144947396

About 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methoxyphenyl]methyliminomethyl]-3-hydroxypropanoic acid

2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methoxyphenyl]methyliminomethyl]-3-hydroxypropanoic acid (PubChem CID 144947396) has the molecular formula C36H34N2O8 and a molecular weight of 622.67 g/mol. Its IUPAC name is 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methoxyphenyl]methyliminomethyl]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methoxyphenyl]methyliminomethyl]-3-hydroxypropanoic acid
• PubChem CID: 144947396
• Molecular Formula: C36H34N2O8
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.23
• IUPAC Name: 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methoxyphenyl]methyliminomethyl]-3-hydroxypropanoic acid
• SMILES: COc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1C/N=C/C(CO)C(=O)O
• InChI: InChI=1S/C36H34N2O8/c1-23-27(7-4-8-30(23)26-9-10-32-35(14-26)44-12-11-43-32)22-45-29-15-33(42-2)31(19-38-18-28(20-39)36(40)41)34(16-29)46-21-25-6-3-5-24(13-25)17-37/h3-10,13-16,18,28,39H,11-12,19-22H2,1-2H3,(H,40,41)/b38-18+
• InChIKey: VFAZOENLBYMUCS-CDLBOOTPSA-N
• XLogP: 5.74
• TPSA: 139.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methoxyphenyl]methyliminomethyl]-3-hydroxypropanoic acid (CID 144947396) is 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methoxyphenyl]methyliminomethyl]-3-hydroxypropanoic acid.

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

The canonical SMILES for 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methoxyphenyl]methyliminomethyl]-3-hydroxypropanoic acid is COc1cc(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc(OCc2cccc(C#N)c2)c1C/N=C/C(CO)C(=O)O.

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

The InChIKey is VFAZOENLBYMUCS-CDLBOOTPSA-N. The full InChI is InChI=1S/C36H34N2O8/c1-23-27(7-4-8-30(23)26-9-10-32-35(14-26)44-12-11-43-32)22-45-29-15-33(42-2)31(19-38-18-28(20-39)36(40)41)34(16-29)46-21-25-6-3-5-24(13-25)17-37/h3-10,13-16,18,28,39H,11-12,19-22H2,1-2H3,(H,40,41)/b38-18+.

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

2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methoxyphenyl]methyliminomethyl]-3-hydroxypropanoic acid has a molecular weight of 622.67 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-6-methoxyphenyl]methyliminomethyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 144947396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).