4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole

C45H40F2N8O12 — CID 170604625

About 4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole

4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole (PubChem CID 170604625) has the molecular formula C45H40F2N8O12 and a molecular weight of 922.85 g/mol. Its IUPAC name is 4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole.

Molecular Properties

• Compound Name: 4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole
• PubChem CID: 170604625
• Molecular Formula: C45H40F2N8O12
• Molecular Weight: 922.85 g/mol
• Exact Mass: 922.27
• IUPAC Name: 4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole
• SMILES: COc1c(NC(=O)c2ccc(NC(=O)c3c(F)cc(NC(=O)CNC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cc4)cc3F)c(OC)c2O)ccc(C(=O)O)c1O.Cc1cn[nH]n1
• InChI: InChI=1S/C42H35F2N5O12.C3H5N3/c1-20(16-21-4-10-25(50)11-5-21)38(54)47-23-8-6-22(7-9-23)39(55)45-19-32(51)46-24-17-28(43)33(29(44)18-24)41(57)49-31-14-12-26(34(52)36(31)60-2)40(56)48-30-15-13-27(42(58)59)35(53)37(30)61-3;1-3-2-4-6-5-3/h4-18,50,52-53H,19H2,1-3H3,(H,45,55)(H,46,51)(H,47,54)(H,48,56)(H,49,57)(H,58,59);2H,1H3,(H,4,5,6)/b20-16+
• InChIKey: GFTXFXCNRFMLIV-QTNJPTFUSA-N
• XLogP: 5.83
• TPSA: 303.52 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	922.85
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole?

The IUPAC name of 4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole (CID 170604625) is 4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole.

What is the SMILES notation for 4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole?

The canonical SMILES for 4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole is COc1c(NC(=O)c2ccc(NC(=O)c3c(F)cc(NC(=O)CNC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc(O)cc5)cc4)cc3F)c(OC)c2O)ccc(C(=O)O)c1O.Cc1cn[nH]n1.

What is the InChIKey of 4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole?

The InChIKey is GFTXFXCNRFMLIV-QTNJPTFUSA-N. The full InChI is InChI=1S/C42H35F2N5O12.C3H5N3/c1-20(16-21-4-10-25(50)11-5-21)38(54)47-23-8-6-22(7-9-23)39(55)45-19-32(51)46-24-17-28(43)33(29(44)18-24)41(57)49-31-14-12-26(34(52)36(31)60-2)40(56)48-30-15-13-27(42(58)59)35(53)37(30)61-3;1-3-2-4-6-5-3/h4-18,50,52-53H,19H2,1-3H3,(H,45,55)(H,46,51)(H,47,54)(H,48,56)(H,49,57)(H,58,59);2H,1H3,(H,4,5,6)/b20-16+;.

What are the key properties of 4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole?

4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole has a molecular weight of 922.85 g/mol, XLogP of 5.83, 14 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[2,6-difluoro-4-[[2-[[4-[[(E)-3-(4-hydroxyphenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]-2-hydroxy-3-methoxybenzoyl]amino]-2-hydroxy-3-methoxybenzoic acid;4-methyl-2H-triazole is sourced from PubChem (CID 170604625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).