methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate

C33H40N2O6 — CID 59633995

About methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate

methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate (PubChem CID 59633995) has the molecular formula C33H40N2O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate.

Molecular Properties

• Compound Name: methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate
• PubChem CID: 59633995
• Molecular Formula: C33H40N2O6
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.29
• IUPAC Name: methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate
• SMILES: CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCCC(C)(C)C(=O)OC)ccn4)C3)cc2OC)cc1
• InChI: InChI=1S/C33H40N2O6/c1-6-23-8-10-24(11-9-23)22-41-29-13-12-25(18-30(29)38-4)26-20-35(21-26)31(36)28-19-27(14-16-34-28)40-17-7-15-33(2,3)32(37)39-5/h8-14,16,18-19,26H,6-7,15,17,20-22H2,1-5H3
• InChIKey: OMEXMURQORRWAB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 87.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate?

The IUPAC name of methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate (CID 59633995) is methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate.

What is the SMILES notation for methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate?

The canonical SMILES for methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate is CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCCC(C)(C)C(=O)OC)ccn4)C3)cc2OC)cc1.

What is the InChIKey of methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate?

The InChIKey is OMEXMURQORRWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O6/c1-6-23-8-10-24(11-9-23)22-41-29-13-12-25(18-30(29)38-4)26-20-35(21-26)31(36)28-19-27(14-16-34-28)40-17-7-15-33(2,3)32(37)39-5/h8-14,16,18-19,26H,6-7,15,17,20-22H2,1-5H3.

What are the key properties of methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate?

methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate has a molecular weight of 560.69 g/mol, XLogP of 5.83, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[3-[4-[(4-ethylphenyl)methoxy]-3-methoxyphenyl]azetidine-1-carbonyl]-4-pyridinyl]oxy]-2,2-dimethylpentanoate is sourced from PubChem (CID 59633995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).