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

C37H37ClO4 — CID 155988812

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

2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid (PubChem CID 155988812) has the molecular formula C37H37ClO4 and a molecular weight of 581.15 g/mol. Its IUPAC name is 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
• PubChem CID: 155988812
• Molecular Formula: C37H37ClO4
• Molecular Weight: 581.15 g/mol
• Exact Mass: 580.24
• IUPAC Name: 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O
• InChI: InChI=1S/C37H37ClO4/c1-24(2)30-22-31(25-15-18-29(38)19-16-25)35(26-11-7-5-8-12-26)42-36(30)32-21-28(17-20-33(32)41-23-34(39)40)37(3,4)27-13-9-6-10-14-27/h5-21,30-31,35-36H,1,22-23H2,2-4H3,(H,39,40)/t30-,31-,35+,36+/m1/s1
• InChIKey: IJROELFQGICQDM-AANWGISHSA-N
• XLogP: 9.31
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.15
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid (CID 155988812) is 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O[C@@H]1c1cc(C(C)(C)c2ccccc2)ccc1OCC(=O)O.

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

The InChIKey is IJROELFQGICQDM-AANWGISHSA-N. The full InChI is InChI=1S/C37H37ClO4/c1-24(2)30-22-31(25-15-18-29(38)19-16-25)35(26-11-7-5-8-12-26)42-36(30)32-21-28(17-20-33(32)41-23-34(39)40)37(3,4)27-13-9-6-10-14-27/h5-21,30-31,35-36H,1,22-23H2,2-4H3,(H,39,40)/t30-,31-,35+,36+/m1/s1.

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

2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid has a molecular weight of 581.15 g/mol, XLogP of 9.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-(2-phenylpropan-2-yl)phenoxy]acetic acid is sourced from PubChem (CID 155988812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).