1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea

C52H69N3O5 — CID 101082082

About 1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea

1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea (PubChem CID 101082082) has the molecular formula C52H69N3O5 and a molecular weight of 816.14 g/mol. Its IUPAC name is 1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea.

Molecular Properties

• Compound Name: 1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea
• PubChem CID: 101082082
• Molecular Formula: C52H69N3O5
• Molecular Weight: 816.14 g/mol
• Exact Mass: 815.52
• IUPAC Name: 1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea
• SMILES: CCCCCCNC(=O)Nc1ccc2c(c1)C(=O)N(Cc1cc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c1)C2=O
• InChI: InChI=1S/C52H69N3O5/c1-14-15-16-17-20-53-48(58)54-41-18-19-44-45(29-41)47(57)55(46(44)56)31-34-25-42(59-32-35-21-37(49(2,3)4)27-38(22-35)50(5,6)7)30-43(26-34)60-33-36-23-39(51(8,9)10)28-40(24-36)52(11,12)13/h18-19,21-30H,14-17,20,31-33H2,1-13H3,(H2,53,54,58)
• InChIKey: GIPLUZIYPNDSJC-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.14
LogP ≤ 5	12.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea?

The IUPAC name of 1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea (CID 101082082) is 1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea.

What is the SMILES notation for 1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea?

The canonical SMILES for 1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea is CCCCCCNC(=O)Nc1ccc2c(c1)C(=O)N(Cc1cc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(OCc3cc(C(C)(C)C)cc(C(C)(C)C)c3)c1)C2=O.

What is the InChIKey of 1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea?

The InChIKey is GIPLUZIYPNDSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H69N3O5/c1-14-15-16-17-20-53-48(58)54-41-18-19-44-45(29-41)47(57)55(46(44)56)31-34-25-42(59-32-35-21-37(49(2,3)4)27-38(22-35)50(5,6)7)30-43(26-34)60-33-36-23-39(51(8,9)10)28-40(24-36)52(11,12)13/h18-19,21-30H,14-17,20,31-33H2,1-13H3,(H2,53,54,58).

What are the key properties of 1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea?

1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea has a molecular weight of 816.14 g/mol, XLogP of 12.53, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,5-bis[(3,5-ditert-butylphenyl)methoxy]phenyl]methyl]-1,3-dioxoisoindol-5-yl]-3-hexylurea is sourced from PubChem (CID 101082082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).