(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate

C42H63F2NO11 — CID 118260049

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate (PubChem CID 118260049) has the molecular formula C42H63F2NO11 and a molecular weight of 795.96 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate.

Molecular Properties

• Compound Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate
• PubChem CID: 118260049
• Molecular Formula: C42H63F2NO11
• Molecular Weight: 795.96 g/mol
• Exact Mass: 795.44
• IUPAC Name: (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate
• SMILES: CCCCCCCC(F)(F)CCCCCC/C=C/C(C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C42H63F2NO11/c1-6-8-10-14-17-24-41(43,44)25-18-15-12-11-13-16-19-34(42(50,26-28-51-4)39(48)54-30-36-31(3)55-40(49)56-36)37(46)45-35(38(47)52-5)29-32-20-22-33(23-21-32)53-27-9-7-2/h16,19-23,34-35,50H,6-15,17-18,24-30H2,1-5H3,(H,45,46)/b19-16+/t34?,35-,42-/m0/s1
• InChIKey: PKTNGNUKPSXSPE-GQGZENRWSA-N
• XLogP: 7.94
• TPSA: 163.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.96
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate?

The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate (CID 118260049) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate.

What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate?

The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate is CCCCCCCC(F)(F)CCCCCC/C=C/C(C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@@](O)(CCOC)C(=O)OCc1oc(=O)oc1C.

What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate?

The InChIKey is PKTNGNUKPSXSPE-GQGZENRWSA-N. The full InChI is InChI=1S/C42H63F2NO11/c1-6-8-10-14-17-24-41(43,44)25-18-15-12-11-13-16-19-34(42(50,26-28-51-4)39(48)54-30-36-31(3)55-40(49)56-36)37(46)45-35(38(47)52-5)29-32-20-22-33(23-21-32)53-27-9-7-2/h16,19-23,34-35,50H,6-15,17-18,24-30H2,1-5H3,(H,45,46)/b19-16+/t34?,35-,42-/m0/s1.

What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate?

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate has a molecular weight of 795.96 g/mol, XLogP of 7.94, 30 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (E,2S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-12,12-difluoro-2-hydroxy-2-(2-methoxyethyl)nonadec-4-enoate is sourced from PubChem (CID 118260049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).