[4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

C29H33F3N2O9 — CID 123461376

About [4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate

[4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (PubChem CID 123461376) has the molecular formula C29H33F3N2O9 and a molecular weight of 610.58 g/mol. Its IUPAC name is [4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

Molecular Properties

• Compound Name: [4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
• PubChem CID: 123461376
• Molecular Formula: C29H33F3N2O9
• Molecular Weight: 610.58 g/mol
• Exact Mass: 610.21
• IUPAC Name: [4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate
• SMILES: COc1ccnc(C(=O)NC2CCCC(Oc3ccccc3)C(OCC=CC(F)(F)F)C(C)OC2=O)c1OCOC(C)=O
• InChI: InChI=1S/C29H33F3N2O9/c1-18-25(39-16-8-14-29(30,31)32)23(43-20-9-5-4-6-10-20)12-7-11-21(28(37)42-18)34-27(36)24-26(41-17-40-19(2)35)22(38-3)13-15-33-24/h4-6,8-10,13-15,18,21,23,25H,7,11-12,16-17H2,1-3H3,(H,34,36)
• InChIKey: IBZAJMZNIVHKBH-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 131.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.58
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The IUPAC name of [4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate (CID 123461376) is [4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate.

What is the SMILES notation for [4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The canonical SMILES for [4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is COc1ccnc(C(=O)NC2CCCC(Oc3ccccc3)C(OCC=CC(F)(F)F)C(C)OC2=O)c1OCOC(C)=O.

What is the InChIKey of [4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

The InChIKey is IBZAJMZNIVHKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O9/c1-18-25(39-16-8-14-29(30,31)32)23(43-20-9-5-4-6-10-20)12-7-11-21(28(37)42-18)34-27(36)24-26(41-17-40-19(2)35)22(38-3)13-15-33-24/h4-6,8-10,13-15,18,21,23,25H,7,11-12,16-17H2,1-3H3,(H,34,36).

What are the key properties of [4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate?

[4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate has a molecular weight of 610.58 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methoxy-2-[[9-methyl-2-oxo-7-phenoxy-8-(4,4,4-trifluorobut-2-enoxy)oxonan-3-yl]carbamoyl]-3-pyridinyl]oxymethyl acetate is sourced from PubChem (CID 123461376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).