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

C29H28Cl2O5 — CID 155988902

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

2-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid (PubChem CID 155988902) has the molecular formula C29H28Cl2O5 and a molecular weight of 527.44 g/mol. Its IUPAC name is 2-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid
• PubChem CID: 155988902
• Molecular Formula: C29H28Cl2O5
• Molecular Weight: 527.44 g/mol
• Exact Mass: 526.13
• IUPAC Name: 2-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2ccc(Cl)cc2)O[C@@H]1c1cc(OC)cc(Cl)c1OCC(=O)O
• InChI: InChI=1S/C29H28Cl2O5/c1-17(2)22-15-23(18-7-5-4-6-8-18)27(19-9-11-20(30)12-10-19)36-28(22)24-13-21(34-3)14-25(31)29(24)35-16-26(32)33/h4-14,22-23,27-28H,1,15-16H2,2-3H3,(H,32,33)/t22-,23-,27+,28+/m1/s1
• InChIKey: CEVWAMCIZCMBPT-IJEQNIMCSA-N
• XLogP: 7.64
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	7.64
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-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid (CID 155988902) is 2-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2ccc(Cl)cc2)O[C@@H]1c1cc(OC)cc(Cl)c1OCC(=O)O.

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

The InChIKey is CEVWAMCIZCMBPT-IJEQNIMCSA-N. The full InChI is InChI=1S/C29H28Cl2O5/c1-17(2)22-15-23(18-7-5-4-6-8-18)27(19-9-11-20(30)12-10-19)36-28(22)24-13-21(34-3)14-25(31)29(24)35-16-26(32)33/h4-14,22-23,27-28H,1,15-16H2,2-3H3,(H,32,33)/t22-,23-,27+,28+/m1/s1.

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

2-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid has a molecular weight of 527.44 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-[(2S,3R,5R,6R)-6-(4-chlorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]-4-methoxyphenoxy]acetic acid is sourced from PubChem (CID 155988902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).