ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate

C31H36ClNO5 — CID 69058251

About ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate

ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate (PubChem CID 69058251) has the molecular formula C31H36ClNO5 and a molecular weight of 538.08 g/mol. Its IUPAC name is ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate
• PubChem CID: 69058251
• Molecular Formula: C31H36ClNO5
• Molecular Weight: 538.08 g/mol
• Exact Mass: 537.23
• IUPAC Name: ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate
• SMILES: CCOC(=O)c1cccc(-c2cccc(CCCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)c2)c1
• InChI: InChI=1S/C31H36ClNO5/c1-5-37-29(35)26-15-7-13-24(19-26)23-12-6-10-22(18-23)11-9-17-33(30(36)38-31(2,3)4)21-28(34)25-14-8-16-27(32)20-25/h6-8,10,12-16,18-20,28,34H,5,9,11,17,21H2,1-4H3/t28-/m0/s1
• InChIKey: BIZMSCHDPVDCJL-NDEPHWFRSA-N
• XLogP: 7.09
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.08
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate?

The IUPAC name of ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate (CID 69058251) is ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate.

What is the SMILES notation for ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate?

The canonical SMILES for ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate is CCOC(=O)c1cccc(-c2cccc(CCCN(C[C@H](O)c3cccc(Cl)c3)C(=O)OC(C)(C)C)c2)c1.

What is the InChIKey of ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate?

The InChIKey is BIZMSCHDPVDCJL-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36ClNO5/c1-5-37-29(35)26-15-7-13-24(19-26)23-12-6-10-22(18-23)11-9-17-33(30(36)38-31(2,3)4)21-28(34)25-14-8-16-27(32)20-25/h6-8,10,12-16,18-20,28,34H,5,9,11,17,21H2,1-4H3/t28-/m0/s1.

What are the key properties of ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate?

ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate has a molecular weight of 538.08 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]phenyl]benzoate is sourced from PubChem (CID 69058251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).