tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate

C28H39NO10 — CID 168941336

About tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 168941336) has the molecular formula C28H39NO10 and a molecular weight of 549.62 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate
• PubChem CID: 168941336
• Molecular Formula: C28H39NO10
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.26
• IUPAC Name: tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate
• SMILES: COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCOCCOCCOCC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H39NO10/c1-28(2,3)39-26(32)20-37-15-14-35-12-13-36-16-17-38-27-22(33-4)18-21(19-23(27)34-5)9-10-25(31)29-11-7-6-8-24(29)30/h6,8-10,18-19H,7,11-17,20H2,1-5H3/b10-9+
• InChIKey: JWEQHXCUYAPJKF-MDZDMXLPSA-N
• XLogP: 2.80
• TPSA: 119.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate (CID 168941336) is tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate.

What is the SMILES notation for tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate?

The canonical SMILES for tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate is COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OCCOCCOCCOCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate?

The InChIKey is JWEQHXCUYAPJKF-MDZDMXLPSA-N. The full InChI is InChI=1S/C28H39NO10/c1-28(2,3)39-26(32)20-37-15-14-35-12-13-36-16-17-38-27-22(33-4)18-21(19-23(27)34-5)9-10-25(31)29-11-7-6-8-24(29)30/h6,8-10,18-19H,7,11-17,20H2,1-5H3/b10-9+.

What are the key properties of tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate?

tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 549.62 g/mol, XLogP of 2.80, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[2-[2,6-dimethoxy-4-[(E)-3-oxo-3-(6-oxo-2,3-dihydropyridin-1-yl)prop-1-enyl]phenoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 168941336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).