1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea

C39H44N2O2 — CID 19960522

About 1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea

1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea (PubChem CID 19960522) has the molecular formula C39H44N2O2 and a molecular weight of 572.79 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea
• PubChem CID: 19960522
• Molecular Formula: C39H44N2O2
• Molecular Weight: 572.79 g/mol
• Exact Mass: 572.34
• IUPAC Name: 1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea
• SMILES: CN(Cc1c2ccccc2cc2ccccc12)C(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C39H44N2O2/c1-38(2,3)33-22-26(23-34(36(33)42)39(4,5)6)20-21-27-14-10-13-19-35(27)40-37(43)41(7)25-32-30-17-11-8-15-28(30)24-29-16-9-12-18-31(29)32/h8-19,22-24,42H,20-21,25H2,1-7H3,(H,40,43)
• InChIKey: DPSNIFMWHVZGPJ-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.79
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea?

The IUPAC name of 1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea (CID 19960522) is 1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea.

What is the SMILES notation for 1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea?

The canonical SMILES for 1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea is CN(Cc1c2ccccc2cc2ccccc12)C(=O)Nc1ccccc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea?

The InChIKey is DPSNIFMWHVZGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N2O2/c1-38(2,3)33-22-26(23-34(36(33)42)39(4,5)6)20-21-27-14-10-13-19-35(27)40-37(43)41(7)25-32-30-17-11-8-15-28(30)24-29-16-9-12-18-31(29)32/h8-19,22-24,42H,20-21,25H2,1-7H3,(H,40,43).

What are the key properties of 1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea?

1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea has a molecular weight of 572.79 g/mol, XLogP of 9.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(anthracen-9-ylmethyl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-methylurea is sourced from PubChem (CID 19960522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).