propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate

C38H42N2O7S — CID 172782795

About propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate

propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate (PubChem CID 172782795) has the molecular formula C38H42N2O7S and a molecular weight of 670.83 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate
• PubChem CID: 172782795
• Molecular Formula: C38H42N2O7S
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.27
• IUPAC Name: propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate
• SMILES: Cc1cc(CN(C)CCS(=O)(=O)OC(C)C)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C
• InChI: InChI=1S/C38H42N2O7S/c1-26(2)47-48(41,42)17-14-40(5)23-33-18-27(3)36(21-37(33)45-24-30-9-6-8-29(19-30)22-39)46-25-32-10-7-11-34(28(32)4)31-12-13-35-38(20-31)44-16-15-43-35/h6-13,18-21,26H,14-17,23-25H2,1-5H3
• InChIKey: OMHFTSRWXGUAPE-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 107.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate?

The IUPAC name of propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate (CID 172782795) is propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate.

What is the SMILES notation for propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate?

The canonical SMILES for propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate is Cc1cc(CN(C)CCS(=O)(=O)OC(C)C)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C.

What is the InChIKey of propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate?

The InChIKey is OMHFTSRWXGUAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O7S/c1-26(2)47-48(41,42)17-14-40(5)23-33-18-27(3)36(21-37(33)45-24-30-9-6-8-29(19-30)22-39)46-25-32-10-7-11-34(28(32)4)31-12-13-35-38(20-31)44-16-15-43-35/h6-13,18-21,26H,14-17,23-25H2,1-5H3.

What are the key properties of propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate?

propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate has a molecular weight of 670.83 g/mol, XLogP of 6.96, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl-methylamino]ethanesulfonate is sourced from PubChem (CID 172782795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).