[4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one

C103H107BF3N3O22S2 — CID 163647828

About [4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one

[4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one (PubChem CID 163647828) has the molecular formula C103H107BF3N3O22S2 and a molecular weight of 1870.93 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one
• PubChem CID: 163647828
• Molecular Formula: C103H107BF3N3O22S2
• Molecular Weight: 1870.93 g/mol
• Exact Mass: 1869.68
• IUPAC Name: [4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one
• SMILES: COc1cc(/C=C2/C(C)=C(CC(=O)NCC3OCCO3)c3cc(C)ccc32)cc(OC)c1O.COc1cc(/C=C2/C(C)=C(CC(=O)NCC3OCCO3)c3cc(F)ccc32)cc(OC)c1B(O)O.COc1cc(/C=C2/C(C)=C(CCC(=O)CC3OCCS3)c3cc(F)ccc32)cc(OC)c1O.COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3nccs3)c3cc(F)ccc32)cc(OC)c1O
• InChI: InChI=1S/C26H24FNO4S.C26H27FO5S.C26H29NO6.C25H27BFNO7/c1-15-19(7-5-18(29)14-25-28-8-9-33-25)22-13-17(27)4-6-20(22)21(15)10-16-11-23(31-2)26(30)24(12-16)32-3;1-15-19(7-5-18(28)14-25-32-8-9-33-25)22-13-17(27)4-6-20(22)21(15)10-16-11-23(30-2)26(29)24(12-16)31-3;1-15-5-6-18-19(10-17-11-22(30-3)26(29)23(12-17)31-4)16(2)20(21(18)9-15)13-24(28)27-14-25-32-7-8-33-25;1-14-18(8-15-9-21(32-2)25(26(30)31)22(10-15)33-3)17-5-4-16(27)11-20(17)19(14)12-23(29)28-13-24-34-6-7-35-24/h4,6,8-13,30H,5,7,14H2,1-3H3;4,6,10-13,25,29H,5,7-9,14H2,1-3H3;5-6,9-12,25,29H,7-8,13-14H2,1-4H3,(H,27,28);4-5,8-11,24,30-31H,6-7,12-13H2,1-3H3,(H,28,29)/b2*21-10-;19-10-;18-8-
• InChIKey: IJTKDJVVILISLI-ZRSHICPDSA-N
• XLogP: 17.28
• TPSA: 326.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1870.93
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one?

The IUPAC name of [4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one (CID 163647828) is [4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one.

What is the SMILES notation for [4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one?

The canonical SMILES for [4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one is COc1cc(/C=C2/C(C)=C(CC(=O)NCC3OCCO3)c3cc(C)ccc32)cc(OC)c1O.COc1cc(/C=C2/C(C)=C(CC(=O)NCC3OCCO3)c3cc(F)ccc32)cc(OC)c1B(O)O.COc1cc(/C=C2/C(C)=C(CCC(=O)CC3OCCS3)c3cc(F)ccc32)cc(OC)c1O.COc1cc(/C=C2/C(C)=C(CCC(=O)Cc3nccs3)c3cc(F)ccc32)cc(OC)c1O.

What is the InChIKey of [4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one?

The InChIKey is IJTKDJVVILISLI-ZRSHICPDSA-N. The full InChI is InChI=1S/C26H24FNO4S.C26H27FO5S.C26H29NO6.C25H27BFNO7/c1-15-19(7-5-18(29)14-25-28-8-9-33-25)22-13-17(27)4-6-20(22)21(15)10-16-11-23(31-2)26(30)24(12-16)32-3;1-15-19(7-5-18(28)14-25-32-8-9-33-25)22-13-17(27)4-6-20(22)21(15)10-16-11-23(30-2)26(29)24(12-16)31-3;1-15-5-6-18-19(10-17-11-22(30-3)26(29)23(12-17)31-4)16(2)20(21(18)9-15)13-24(28)27-14-25-32-7-8-33-25;1-14-18(8-15-9-21(32-2)25(26(30)31)22(10-15)33-3)17-5-4-16(27)11-20(17)19(14)12-23(29)28-13-24-34-6-7-35-24/h4,6,8-13,30H,5,7,14H2,1-3H3;4,6,10-13,25,29H,5,7-9,14H2,1-3H3;5-6,9-12,25,29H,7-8,13-14H2,1-4H3,(H,27,28);4-5,8-11,24,30-31H,6-7,12-13H2,1-3H3,(H,28,29)/b2*21-10-;19-10-;18-8-.

What are the key properties of [4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one?

[4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one has a molecular weight of 1870.93 g/mol, XLogP of 17.28, 31 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[2-(1,3-dioxolan-2-ylmethylamino)-2-oxoethyl]-5-fluoro-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;N-(1,3-dioxolan-2-ylmethyl)-2-[(3Z)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2,6-dimethylinden-1-yl]acetamide;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-oxathiolan-2-yl)butan-2-one;4-[(3Z)-6-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-methylinden-1-yl]-1-(1,3-thiazol-2-yl)butan-2-one is sourced from PubChem (CID 163647828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).