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

C39H45NO5 — CID 23546360

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

methyl 2-[[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoate (PubChem CID 23546360) has the molecular formula C39H45NO5 and a molecular weight of 607.79 g/mol. Its IUPAC name is methyl 2-[[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoate
• PubChem CID: 23546360
• Molecular Formula: C39H45NO5
• Molecular Weight: 607.79 g/mol
• Exact Mass: 607.33
• IUPAC Name: methyl 2-[[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccccc1CN(CCCCC(=O)OC(C)(C)C)CCc1ccccc1OCc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C39H45NO5/c1-39(2,3)45-37(41)20-12-13-26-40(28-34-17-8-10-18-35(34)38(42)43-4)27-25-33-16-9-11-19-36(33)44-29-30-21-23-32(24-22-30)31-14-6-5-7-15-31/h5-11,14-19,21-24H,12-13,20,25-29H2,1-4H3
• InChIKey: UERXPCMIQKZABN-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 65.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.79
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoate?

The IUPAC name of methyl 2-[[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoate (CID 23546360) is methyl 2-[[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoate.

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

The canonical SMILES for methyl 2-[[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoate is COC(=O)c1ccccc1CN(CCCCC(=O)OC(C)(C)C)CCc1ccccc1OCc1ccc(-c2ccccc2)cc1.

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

The InChIKey is UERXPCMIQKZABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45NO5/c1-39(2,3)45-37(41)20-12-13-26-40(28-34-17-8-10-18-35(34)38(42)43-4)27-25-33-16-9-11-19-36(33)44-29-30-21-23-32(24-22-30)31-14-6-5-7-15-31/h5-11,14-19,21-24H,12-13,20,25-29H2,1-4H3.

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

methyl 2-[[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoate has a molecular weight of 607.79 g/mol, XLogP of 8.28, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoate is sourced from PubChem (CID 23546360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).