methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate

C27H30ClNO4 — CID 70482601

About methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate

methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate (PubChem CID 70482601) has the molecular formula C27H30ClNO4 and a molecular weight of 467.99 g/mol. Its IUPAC name is methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate
• PubChem CID: 70482601
• Molecular Formula: C27H30ClNO4
• Molecular Weight: 467.99 g/mol
• Exact Mass: 467.19
• IUPAC Name: methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(C(C)CN(Cc2ccccc2)CC(O)c2cccc(Cl)c2)cc1
• InChI: InChI=1S/C27H30ClNO4/c1-20(22-11-13-25(14-12-22)33-19-27(31)32-2)16-29(17-21-7-4-3-5-8-21)18-26(30)23-9-6-10-24(28)15-23/h3-15,20,26,30H,16-19H2,1-2H3
• InChIKey: NSKSUGPXEIEPOV-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.99
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate?

The IUPAC name of methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate (CID 70482601) is methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate.

What is the SMILES notation for methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate?

The canonical SMILES for methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate is COC(=O)COc1ccc(C(C)CN(Cc2ccccc2)CC(O)c2cccc(Cl)c2)cc1.

What is the InChIKey of methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate?

The InChIKey is NSKSUGPXEIEPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO4/c1-20(22-11-13-25(14-12-22)33-19-27(31)32-2)16-29(17-21-7-4-3-5-8-21)18-26(30)23-9-6-10-24(28)15-23/h3-15,20,26,30H,16-19H2,1-2H3.

What are the key properties of methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate?

methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate has a molecular weight of 467.99 g/mol, XLogP of 5.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[1-[benzyl-[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propan-2-yl]phenoxy]acetate is sourced from PubChem (CID 70482601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).