4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid

C28H31NO6 — CID 138717276

About 4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid

4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid (PubChem CID 138717276) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
• PubChem CID: 138717276
• Molecular Formula: C28H31NO6
• Molecular Weight: 477.56 g/mol
• Exact Mass: 477.22
• IUPAC Name: 4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid
• SMILES: COc1cccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)c2ccc(C(=O)O)cc2)c1
• InChI: InChI=1S/C28H31NO6/c1-29(2)18-25(35-28(32)23-15-13-22(14-16-23)27(30)31)19-34-26-10-5-4-8-21(26)12-11-20-7-6-9-24(17-20)33-3/h4-10,13-17,25H,11-12,18-19H2,1-3H3,(H,30,31)/t25-/m0/s1
• InChIKey: XVEGNQJSLVQYPX-VWLOTQADSA-N
• XLogP: 4.34
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.56
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid?

The IUPAC name of 4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid (CID 138717276) is 4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid.

What is the SMILES notation for 4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid?

The canonical SMILES for 4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid is COc1cccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)c2ccc(C(=O)O)cc2)c1.

What is the InChIKey of 4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid?

The InChIKey is XVEGNQJSLVQYPX-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31NO6/c1-29(2)18-25(35-28(32)23-15-13-22(14-16-23)27(30)31)19-34-26-10-5-4-8-21(26)12-11-20-7-6-9-24(17-20)33-3/h4-10,13-17,25H,11-12,18-19H2,1-3H3,(H,30,31)/t25-/m0/s1.

What are the key properties of 4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid?

4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid has a molecular weight of 477.56 g/mol, XLogP of 4.34, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-(dimethylamino)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-yl]oxycarbonylbenzoic acid is sourced from PubChem (CID 138717276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).