2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

C36H34Cl2O5 — CID 175659594

About 2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 175659594) has the molecular formula C36H34Cl2O5 and a molecular weight of 617.57 g/mol. Its IUPAC name is 2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• PubChem CID: 175659594
• Molecular Formula: C36H34Cl2O5
• Molecular Weight: 617.57 g/mol
• Exact Mass: 616.18
• IUPAC Name: 2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2cccc(Cl)c2)O[C@@H]1c1ccc(OCCc2ccc(Cl)cc2)cc1OCC(=O)O
• InChI: InChI=1S/C36H34Cl2O5/c1-23(2)31-21-32(25-7-4-3-5-8-25)35(26-9-6-10-28(38)19-26)43-36(31)30-16-15-29(20-33(30)42-22-34(39)40)41-18-17-24-11-13-27(37)14-12-24/h3-16,19-20,31-32,35-36H,1,17-18,21-22H2,2H3,(H,39,40)/t31-,32-,35+,36-/m1/s1
• InChIKey: DIEWWPLSBLZRRQ-LSJGKSCGSA-N
• XLogP: 9.26
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.57
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 175659594) is 2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2cccc(Cl)c2)O[C@@H]1c1ccc(OCCc2ccc(Cl)cc2)cc1OCC(=O)O.

What is the InChIKey of 2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The InChIKey is DIEWWPLSBLZRRQ-LSJGKSCGSA-N. The full InChI is InChI=1S/C36H34Cl2O5/c1-23(2)31-21-32(25-7-4-3-5-8-25)35(26-9-6-10-28(38)19-26)43-36(31)30-16-15-29(20-33(30)42-22-34(39)40)41-18-17-24-11-13-27(37)14-12-24/h3-16,19-20,31-32,35-36H,1,17-18,21-22H2,2H3,(H,39,40)/t31-,32-,35+,36-/m1/s1.

What are the key properties of 2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 617.57 g/mol, XLogP of 9.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(4-chlorophenyl)ethoxy]-2-[(2S,3R,5R,6R)-6-(3-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 175659594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).