methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate

C33H37NO5 — CID 58027450

About methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate

methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate (PubChem CID 58027450) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate
• PubChem CID: 58027450
• Molecular Formula: C33H37NO5
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.27
• IUPAC Name: methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate
• SMILES: COC(=O)c1ccc(Oc2ccccc2C(C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C33H37NO5/c1-23(30-11-7-8-12-31(30)39-29-17-15-26(16-18-29)32(36)37-4)38-22-28(35)21-34-33(2,3)20-24-13-14-25-9-5-6-10-27(25)19-24/h5-19,23,28,34-35H,20-22H2,1-4H3/t23?,28-/m1/s1
• InChIKey: VUUGNIGUVVMKPM-GBAZGAGXSA-N
• XLogP: 6.47
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate?

The IUPAC name of methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate (CID 58027450) is methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate.

What is the SMILES notation for methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate?

The canonical SMILES for methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate is COC(=O)c1ccc(Oc2ccccc2C(C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)cc1.

What is the InChIKey of methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate?

The InChIKey is VUUGNIGUVVMKPM-GBAZGAGXSA-N. The full InChI is InChI=1S/C33H37NO5/c1-23(30-11-7-8-12-31(30)39-29-17-15-26(16-18-29)32(36)37-4)38-22-28(35)21-34-33(2,3)20-24-13-14-25-9-5-6-10-27(25)19-24/h5-19,23,28,34-35H,20-22H2,1-4H3/t23?,28-/m1/s1.

What are the key properties of methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate?

methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate has a molecular weight of 527.66 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate is sourced from PubChem (CID 58027450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).