4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one

C23H33ClN2O5 — CID 126703959

About 4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one

4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one (PubChem CID 126703959) has the molecular formula C23H33ClN2O5 and a molecular weight of 452.98 g/mol. Its IUPAC name is 4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one
• PubChem CID: 126703959
• Molecular Formula: C23H33ClN2O5
• Molecular Weight: 452.98 g/mol
• Exact Mass: 452.21
• IUPAC Name: 4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one
• SMILES: CCC1CC(O)(C(/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(N(C)C)c2)OC)NC(=O)O1
• InChI: InChI=1S/C23H33ClN2O5/c1-7-17-14-23(28,25-22(27)31-17)20(30-6)10-8-9-15(2)11-16-12-18(26(3)4)21(24)19(13-16)29-5/h8-10,12-13,17,20,28H,7,11,14H2,1-6H3,(H,25,27)/b10-8+,15-9+
• InChIKey: TYIFGZOOIZERNT-BPNXTJCCSA-N
• XLogP: 4.07
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.98
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one?

The IUPAC name of 4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one (CID 126703959) is 4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one.

What is the SMILES notation for 4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one?

The canonical SMILES for 4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one is CCC1CC(O)(C(/C=C/C=C(\C)Cc2cc(OC)c(Cl)c(N(C)C)c2)OC)NC(=O)O1.

What is the InChIKey of 4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one?

The InChIKey is TYIFGZOOIZERNT-BPNXTJCCSA-N. The full InChI is InChI=1S/C23H33ClN2O5/c1-7-17-14-23(28,25-22(27)31-17)20(30-6)10-8-9-15(2)11-16-12-18(26(3)4)21(24)19(13-16)29-5/h8-10,12-13,17,20,28H,7,11,14H2,1-6H3,(H,25,27)/b10-8+,15-9+.

What are the key properties of 4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one?

4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one has a molecular weight of 452.98 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E,4E)-6-[4-chloro-3-(dimethylamino)-5-methoxyphenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-6-ethyl-4-hydroxy-1,3-oxazinan-2-one is sourced from PubChem (CID 126703959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).