tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

C29H36N2O4 — CID 143977020

About tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 143977020) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• PubChem CID: 143977020
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
• SMILES: C=C/C=C(\C=C)CCCOc1cccc(-c2cncc(OCC3CCN3C(=O)OC(C)(C)C)c2)c1
• InChI: InChI=1S/C29H36N2O4/c1-6-10-22(7-2)11-9-16-33-26-13-8-12-23(17-26)24-18-27(20-30-19-24)34-21-25-14-15-31(25)28(32)35-29(3,4)5/h6-8,10,12-13,17-20,25H,1-2,9,11,14-16,21H2,3-5H3/b22-10+
• InChIKey: ZDQHBPMYGKNFQS-LSHDLFTRSA-N
• XLogP: 6.59
• TPSA: 60.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 143977020) is tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is C=C/C=C(\C=C)CCCOc1cccc(-c2cncc(OCC3CCN3C(=O)OC(C)(C)C)c2)c1.

What is the InChIKey of tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

The InChIKey is ZDQHBPMYGKNFQS-LSHDLFTRSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-6-10-22(7-2)11-9-16-33-26-13-8-12-23(17-26)24-18-27(20-30-19-24)34-21-25-14-15-31(25)28(32)35-29(3,4)5/h6-8,10,12-13,17-20,25H,1-2,9,11,14-16,21H2,3-5H3/b22-10+.

What are the key properties of tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate?

tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 476.62 g/mol, XLogP of 6.59, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[5-[3-[(4Z)-4-ethenylhepta-4,6-dienoxy]phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 143977020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).