3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid

C32H34ClNO8 — CID 163928618

About 3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid

3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid (PubChem CID 163928618) has the molecular formula C32H34ClNO8 and a molecular weight of 596.08 g/mol. Its IUPAC name is 3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid.

Molecular Properties

• Compound Name: 3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid
• PubChem CID: 163928618
• Molecular Formula: C32H34ClNO8
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.20
• IUPAC Name: 3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid
• SMILES: CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2cccc(OC(=O)C(O)(CC(=O)O)CC(=O)O)c2)cc1
• InChI: InChI=1S/C32H34ClNO8/c1-3-34(4-2)17-18-41-25-15-13-22(14-16-25)29(30(33)23-9-6-5-7-10-23)24-11-8-12-26(19-24)42-31(39)32(40,20-27(35)36)21-28(37)38/h5-16,19,40H,3-4,17-18,20-21H2,1-2H3,(H,35,36)(H,37,38)/b30-29+
• InChIKey: RGSAUORHLZODEO-QVIHXGFCSA-N
• XLogP: 5.15
• TPSA: 133.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.08
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid?

The IUPAC name of 3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid (CID 163928618) is 3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid.

What is the SMILES notation for 3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid?

The canonical SMILES for 3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid is CCN(CC)CCOc1ccc(/C(=C(\Cl)c2ccccc2)c2cccc(OC(=O)C(O)(CC(=O)O)CC(=O)O)c2)cc1.

What is the InChIKey of 3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid?

The InChIKey is RGSAUORHLZODEO-QVIHXGFCSA-N. The full InChI is InChI=1S/C32H34ClNO8/c1-3-34(4-2)17-18-41-25-15-13-22(14-16-25)29(30(33)23-9-6-5-7-10-23)24-11-8-12-26(19-24)42-31(39)32(40,20-27(35)36)21-28(37)38/h5-16,19,40H,3-4,17-18,20-21H2,1-2H3,(H,35,36)(H,37,38)/b30-29+.

What are the key properties of 3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid?

3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid has a molecular weight of 596.08 g/mol, XLogP of 5.15, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]carbonyl-3-hydroxypentanedioic acid is sourced from PubChem (CID 163928618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).