3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C28H39NO10 — CID 138396941

About 3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 138396941) has the molecular formula C28H39NO10 and a molecular weight of 549.62 g/mol. Its IUPAC name is 3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 138396941
• Molecular Formula: C28H39NO10
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.26
• IUPAC Name: 3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CCN(CC)CCOc1ccccc1OC(Cc1ccccc1)C(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C22H31NO3.C6H8O7/c1-4-23(5-2)15-16-25-20-13-9-10-14-21(20)26-22(18(3)24)17-19-11-7-6-8-12-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-14,18,22,24H,4-5,15-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: DLUOBWZYGJPLRA-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 174.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 138396941) is 3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCOc1ccccc1OC(Cc1ccccc1)C(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is DLUOBWZYGJPLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3.C6H8O7/c1-4-23(5-2)15-16-25-20-13-9-10-14-21(20)26-22(18(3)24)17-19-11-7-6-8-12-19;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-14,18,22,24H,4-5,15-17H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 549.62 g/mol, XLogP of 2.53, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbutan-2-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 138396941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).