[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate

C30H37NO4 — CID 69343214

About [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate

[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate (PubChem CID 69343214) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate
• PubChem CID: 69343214
• Molecular Formula: C30H37NO4
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.27
• IUPAC Name: [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate
• SMILES: CC(C)N(CC[C@H](c1ccccc1)c1cc(COC(=O)C(O)c2ccccc2)ccc1O)C(C)C
• InChI: InChI=1S/C30H37NO4/c1-21(2)31(22(3)4)18-17-26(24-11-7-5-8-12-24)27-19-23(15-16-28(27)32)20-35-30(34)29(33)25-13-9-6-10-14-25/h5-16,19,21-22,26,29,32-33H,17-18,20H2,1-4H3/t26-,29?/m1/s1
• InChIKey: OMPLNWKQPSSQQA-QZWVJJBASA-N
• XLogP: 5.81
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate?

The IUPAC name of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate (CID 69343214) is [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate.

What is the SMILES notation for [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate?

The canonical SMILES for [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate is CC(C)N(CC[C@H](c1ccccc1)c1cc(COC(=O)C(O)c2ccccc2)ccc1O)C(C)C.

What is the InChIKey of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate?

The InChIKey is OMPLNWKQPSSQQA-QZWVJJBASA-N. The full InChI is InChI=1S/C30H37NO4/c1-21(2)31(22(3)4)18-17-26(24-11-7-5-8-12-24)27-19-23(15-16-28(27)32)20-35-30(34)29(33)25-13-9-6-10-14-25/h5-16,19,21-22,26,29,32-33H,17-18,20H2,1-4H3/t26-,29?/m1/s1.

What are the key properties of [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate?

[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate has a molecular weight of 475.63 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-hydroxyphenyl]methyl 2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69343214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).