4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

C34H40ClNO8 — CID 131720338

About 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid

4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 131720338) has the molecular formula C34H40ClNO8 and a molecular weight of 626.15 g/mol. Its IUPAC name is 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 131720338
• Molecular Formula: C34H40ClNO8
• Molecular Weight: 626.15 g/mol
• Exact Mass: 625.24
• IUPAC Name: 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CCN(CC)CCCCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C28H32ClNO.C6H8O7/c1-3-30(4-2)21-11-12-22-31-26-19-17-24(18-20-26)27(23-13-7-5-8-14-23)28(29)25-15-9-6-10-16-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-10,13-20H,3-4,11-12,21-22H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: AMKGTHFGXVUJGG-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 144.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.15
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 131720338) is 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)CCCCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is AMKGTHFGXVUJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClNO.C6H8O7/c1-3-30(4-2)21-11-12-22-31-26-19-17-24(18-20-26)27(23-13-7-5-8-14-23)28(29)25-15-9-6-10-16-25;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-10,13-20H,3-4,11-12,21-22H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid?

4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 626.15 g/mol, XLogP of 6.09, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 131720338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).