1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate

C32H36N2O8 — CID 177338251

About 1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate

1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate (PubChem CID 177338251) has the molecular formula C32H36N2O8 and a molecular weight of 576.65 g/mol. Its IUPAC name is 1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: 1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate
• PubChem CID: 177338251
• Molecular Formula: C32H36N2O8
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.25
• IUPAC Name: 1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate
• SMILES: CCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)=C(c1ccc(OC)c(C)c1)c1ccc(OC)c(C)c1
• InChI: InChI=1S/C32H36N2O8/c1-9-27(35)42-30-26(40-8)14-15-33-29(30)31(36)34-20(4)32(37)41-21(5)28(22-10-12-24(38-6)18(2)16-22)23-11-13-25(39-7)19(3)17-23/h10-17,20H,9H2,1-8H3,(H,34,36)/t20-/m0/s1
• InChIKey: WBLDEBGIDWIAEF-FQEVSTJZSA-N
• XLogP: 5.18
• TPSA: 122.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate?

The IUPAC name of 1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate (CID 177338251) is 1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate.

What is the SMILES notation for 1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate?

The canonical SMILES for 1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate is CCC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)C(=O)OC(C)=C(c1ccc(OC)c(C)c1)c1ccc(OC)c(C)c1.

What is the InChIKey of 1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate?

The InChIKey is WBLDEBGIDWIAEF-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H36N2O8/c1-9-27(35)42-30-26(40-8)14-15-33-29(30)31(36)34-20(4)32(37)41-21(5)28(22-10-12-24(38-6)18(2)16-22)23-11-13-25(39-7)19(3)17-23/h10-17,20H,9H2,1-8H3,(H,34,36)/t20-/m0/s1.

What are the key properties of 1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate?

1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate has a molecular weight of 576.65 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-bis(4-methoxy-3-methylphenyl)prop-1-en-2-yl (2S)-2-[(4-methoxy-3-propanoyloxypyridine-2-carbonyl)amino]propanoate is sourced from PubChem (CID 177338251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).