N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide

C41H29N3O7 — CID 59499492

About N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide

N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide (PubChem CID 59499492) has the molecular formula C41H29N3O7 and a molecular weight of 675.70 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide
• PubChem CID: 59499492
• Molecular Formula: C41H29N3O7
• Molecular Weight: 675.70 g/mol
• Exact Mass: 675.20
• IUPAC Name: N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide
• SMILES: C#Cc1cccc(NC(=O)c2cc(N3C(=O)c4ccc(C#CC(C)(C)O)cc4C3=O)cc(N3C(=O)c4ccc(C#CC(C)(C)O)cc4C3=O)c2)c1
• InChI: InChI=1S/C41H29N3O7/c1-6-24-8-7-9-28(18-24)42-35(45)27-21-29(43-36(46)31-12-10-25(14-16-40(2,3)50)19-33(31)38(43)48)23-30(22-27)44-37(47)32-13-11-26(15-17-41(4,5)51)20-34(32)39(44)49/h1,7-13,18-23,50-51H,2-5H3,(H,42,45)
• InChIKey: DXOARWMWTHQCPD-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 144.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	675.70
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide?

The IUPAC name of N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide (CID 59499492) is N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide.

What is the SMILES notation for N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide?

The canonical SMILES for N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide is C#Cc1cccc(NC(=O)c2cc(N3C(=O)c4ccc(C#CC(C)(C)O)cc4C3=O)cc(N3C(=O)c4ccc(C#CC(C)(C)O)cc4C3=O)c2)c1.

What is the InChIKey of N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide?

The InChIKey is DXOARWMWTHQCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3O7/c1-6-24-8-7-9-28(18-24)42-35(45)27-21-29(43-36(46)31-12-10-25(14-16-40(2,3)50)19-33(31)38(43)48)23-30(22-27)44-37(47)32-13-11-26(15-17-41(4,5)51)20-34(32)39(44)49/h1,7-13,18-23,50-51H,2-5H3,(H,42,45).

What are the key properties of N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide?

N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide has a molecular weight of 675.70 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethynylphenyl)-3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]benzamide is sourced from PubChem (CID 59499492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).