[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid

C86H85BFN3O21 — CID 163852326

About [4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid

[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid (PubChem CID 163852326) has the molecular formula C86H85BFN3O21 and a molecular weight of 1526.44 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid
• PubChem CID: 163852326
• Molecular Formula: C86H85BFN3O21
• Molecular Weight: 1526.44 g/mol
• Exact Mass: 1525.58
• IUPAC Name: [4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccco3)c3cc(F)ccc32)cc(OC)c1OCC(=O)O.COc1ccc2c(c1)C(CC(=O)NCc1ccccc1)=C(C)/C2=C/c1cc(OC)c(B(O)O)c(OC)c1.COc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)/C2=C/c1cc(OC)c(OCC(=O)O)c(OC)c1
• InChI: InChI=1S/C29H30BNO6.C29H29NO8.C28H26FNO7/c1-18-23(12-20-13-26(36-3)29(30(33)34)27(14-20)37-4)22-11-10-21(35-2)15-25(22)24(18)16-28(32)31-17-19-8-6-5-7-9-19;1-17-22(10-18-11-25(35-3)29(26(12-18)36-4)38-16-28(32)33)21-8-7-19(34-2)13-24(21)23(17)14-27(31)30-15-20-6-5-9-37-20;1-16-21(9-17-10-24(34-2)28(25(11-17)35-3)37-15-27(32)33)20-7-6-18(29)12-23(20)22(16)13-26(31)30-14-19-5-4-8-36-19/h5-15,33-34H,16-17H2,1-4H3,(H,31,32);5-13H,14-16H2,1-4H3,(H,30,31)(H,32,33);4-12H,13-15H2,1-3H3,(H,30,31)(H,32,33)/b23-12-;22-10-;21-9-
• InChIKey: OVKGOPJKSIASFH-SICDZGASSA-N
• XLogP: 13.16
• TPSA: 320.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1526.44
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

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-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid?

The IUPAC name of [4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid (CID 163852326) is [4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid.

What is the SMILES notation for [4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid?

The canonical SMILES for [4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid is COc1cc(/C=C2/C(C)=C(CC(=O)NCc3ccco3)c3cc(F)ccc32)cc(OC)c1OCC(=O)O.COc1ccc2c(c1)C(CC(=O)NCc1ccccc1)=C(C)/C2=C/c1cc(OC)c(B(O)O)c(OC)c1.COc1ccc2c(c1)C(CC(=O)NCc1ccco1)=C(C)/C2=C/c1cc(OC)c(OCC(=O)O)c(OC)c1.

What is the InChIKey of [4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid?

The InChIKey is OVKGOPJKSIASFH-SICDZGASSA-N. The full InChI is InChI=1S/C29H30BNO6.C29H29NO8.C28H26FNO7/c1-18-23(12-20-13-26(36-3)29(30(33)34)27(14-20)37-4)22-11-10-21(35-2)15-25(22)24(18)16-28(32)31-17-19-8-6-5-7-9-19;1-17-22(10-18-11-25(35-3)29(26(12-18)36-4)38-16-28(32)33)21-8-7-19(34-2)13-24(21)23(17)14-27(31)30-15-20-6-5-9-37-20;1-16-21(9-17-10-24(34-2)28(25(11-17)35-3)37-15-27(32)33)20-7-6-18(29)12-23(20)22(16)13-26(31)30-14-19-5-4-8-36-19/h5-15,33-34H,16-17H2,1-4H3,(H,31,32);5-13H,14-16H2,1-4H3,(H,30,31)(H,32,33);4-12H,13-15H2,1-3H3,(H,30,31)(H,32,33)/b23-12-;22-10-;21-9-.

What are the key properties of [4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid?

[4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid has a molecular weight of 1526.44 g/mol, XLogP of 13.16, 30 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[2-(benzylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenyl]boronic acid;2-[4-[(Z)-[5-fluoro-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid;2-[4-[(Z)-[3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-5-methoxy-2-methylinden-1-ylidene]methyl]-2,6-dimethoxyphenoxy]acetic acid is sourced from PubChem (CID 163852326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).