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

C41H30N4O7 — CID 59571976

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

1-[3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]phenyl]-3-(3-ethynylphenyl)urea (PubChem CID 59571976) has the molecular formula C41H30N4O7 and a molecular weight of 690.71 g/mol. Its IUPAC name is 1-[3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]phenyl]-3-(3-ethynylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]phenyl]-3-(3-ethynylphenyl)urea
• PubChem CID: 59571976
• Molecular Formula: C41H30N4O7
• Molecular Weight: 690.71 g/mol
• Exact Mass: 690.21
• IUPAC Name: 1-[3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]phenyl]-3-(3-ethynylphenyl)urea
• SMILES: C#Cc1cccc(NC(=O)Nc2cc(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/C41H30N4O7/c1-6-24-8-7-9-27(18-24)42-39(50)43-28-21-29(44-35(46)31-12-10-25(14-16-40(2,3)51)19-33(31)37(44)48)23-30(22-28)45-36(47)32-13-11-26(15-17-41(4,5)52)20-34(32)38(45)49/h1,7-13,18-23,51-52H,2-5H3,(H2,42,43,50)
• InChIKey: RCCKNEXDRLFOLN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 156.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
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 1-[3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]phenyl]-3-(3-ethynylphenyl)urea?

The IUPAC name of 1-[3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]phenyl]-3-(3-ethynylphenyl)urea (CID 59571976) is 1-[3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]phenyl]-3-(3-ethynylphenyl)urea.

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

The canonical SMILES for 1-[3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]phenyl]-3-(3-ethynylphenyl)urea is C#Cc1cccc(NC(=O)Nc2cc(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 1-[3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]phenyl]-3-(3-ethynylphenyl)urea?

The InChIKey is RCCKNEXDRLFOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4O7/c1-6-24-8-7-9-27(18-24)42-39(50)43-28-21-29(44-35(46)31-12-10-25(14-16-40(2,3)51)19-33(31)37(44)48)23-30(22-28)45-36(47)32-13-11-26(15-17-41(4,5)52)20-34(32)38(45)49/h1,7-13,18-23,51-52H,2-5H3,(H2,42,43,50).

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

1-[3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]phenyl]-3-(3-ethynylphenyl)urea has a molecular weight of 690.71 g/mol, XLogP of 5.16, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis[5-(3-hydroxy-3-methylbut-1-ynyl)-1,3-dioxoisoindol-2-yl]phenyl]-3-(3-ethynylphenyl)urea is sourced from PubChem (CID 59571976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).