methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate

C33H41NO6 — CID 142049590

About methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate

methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate (PubChem CID 142049590) has the molecular formula C33H41NO6 and a molecular weight of 547.69 g/mol. Its IUPAC name is methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
• PubChem CID: 142049590
• Molecular Formula: C33H41NO6
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.29
• IUPAC Name: methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
• SMILES: COC(=O)CCCCN(CCc1ccccc1OCc1ccc(C(C)(C)O)cc1)Cc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C33H41NO6/c1-33(2,37)29-18-14-26(15-19-29)24-40-30-10-6-5-9-27(30)20-22-34(21-8-7-11-31(35)38-3)23-25-12-16-28(17-13-25)32(36)39-4/h5-6,9-10,12-19,37H,7-8,11,20-24H2,1-4H3
• InChIKey: OWENVESQXXNECG-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate?

The IUPAC name of methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate (CID 142049590) is methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate is COC(=O)CCCCN(CCc1ccccc1OCc1ccc(C(C)(C)O)cc1)Cc1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate?

The InChIKey is OWENVESQXXNECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO6/c1-33(2,37)29-18-14-26(15-19-29)24-40-30-10-6-5-9-27(30)20-22-34(21-8-7-11-31(35)38-3)23-25-12-16-28(17-13-25)32(36)39-4/h5-6,9-10,12-19,37H,7-8,11,20-24H2,1-4H3.

What are the key properties of methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate?

methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate has a molecular weight of 547.69 g/mol, XLogP of 5.67, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate is sourced from PubChem (CID 142049590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).