tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate

C31H37NO5 — CID 141233655

About tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate

tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate (PubChem CID 141233655) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate
• PubChem CID: 141233655
• Molecular Formula: C31H37NO5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.27
• IUPAC Name: tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate
• SMILES: Cc1cc(OCCCNC(=O)OC(C)(C)C)ccc1-c1c(C)ccc(COc2ccc(C=O)cc2)c1C
• InChI: InChI=1S/C31H37NO5/c1-21-8-11-25(20-36-26-12-9-24(19-33)10-13-26)23(3)29(21)28-15-14-27(18-22(28)2)35-17-7-16-32-30(34)37-31(4,5)6/h8-15,18-19H,7,16-17,20H2,1-6H3,(H,32,34)
• InChIKey: IBFRKRXTDSPGRQ-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate (CID 141233655) is tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate is Cc1cc(OCCCNC(=O)OC(C)(C)C)ccc1-c1c(C)ccc(COc2ccc(C=O)cc2)c1C.

What is the InChIKey of tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate?

The InChIKey is IBFRKRXTDSPGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-21-8-11-25(20-36-26-12-9-24(19-33)10-13-26)23(3)29(21)28-15-14-27(18-22(28)2)35-17-7-16-32-30(34)37-31(4,5)6/h8-15,18-19H,7,16-17,20H2,1-6H3,(H,32,34).

What are the key properties of tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate?

tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate has a molecular weight of 503.64 g/mol, XLogP of 6.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[3-[(4-formylphenoxy)methyl]-2,6-dimethylphenyl]-3-methylphenoxy]propyl]carbamate is sourced from PubChem (CID 141233655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).