1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate

C35H43NO11 — CID 147022433

About 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate

1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate (PubChem CID 147022433) has the molecular formula C35H43NO11 and a molecular weight of 653.73 g/mol. Its IUPAC name is 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
• PubChem CID: 147022433
• Molecular Formula: C35H43NO11
• Molecular Weight: 653.73 g/mol
• Exact Mass: 653.28
• IUPAC Name: 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
• SMILES: COc1cccc(C(c2cccc(OC)c2OC)C(C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2OCOC(=O)C(C)C)c1OC
• InChI: InChI=1S/C35H43NO11/c1-20(2)34(38)46-19-45-33-28(42-7)16-17-36-30(33)25(37)18-21(3)35(39)47-22(4)29(23-12-10-14-26(40-5)31(23)43-8)24-13-11-15-27(41-6)32(24)44-9/h10-17,20-22,29H,18-19H2,1-9H3/t21-,22?/m1/s1
• InChIKey: AVZAYYRZRTZEKJ-ZMFCMNQTSA-N
• XLogP: 5.63
• TPSA: 137.94 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	653.73
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?

The IUPAC name of 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate (CID 147022433) is 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate.

What is the SMILES notation for 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?

The canonical SMILES for 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate is COc1cccc(C(c2cccc(OC)c2OC)C(C)OC(=O)[C@H](C)CC(=O)c2nccc(OC)c2OCOC(=O)C(C)C)c1OC.

What is the InChIKey of 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?

The InChIKey is AVZAYYRZRTZEKJ-ZMFCMNQTSA-N. The full InChI is InChI=1S/C35H43NO11/c1-20(2)34(38)46-19-45-33-28(42-7)16-17-36-30(33)25(37)18-21(3)35(39)47-22(4)29(23-12-10-14-26(40-5)31(23)43-8)24-13-11-15-27(41-6)32(24)44-9/h10-17,20-22,29H,18-19H2,1-9H3/t21-,22?/m1/s1.

What are the key properties of 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate?

1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate has a molecular weight of 653.73 g/mol, XLogP of 5.63, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis(2,3-dimethoxyphenyl)propan-2-yl (2R)-4-[4-methoxy-3-(2-methylpropanoyloxymethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate is sourced from PubChem (CID 147022433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).