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

C30H29Cl2FO4 — CID 155989335

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

2-[4-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5-dimethylphenoxy]acetic acid (PubChem CID 155989335) has the molecular formula C30H29Cl2FO4 and a molecular weight of 543.46 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5-dimethylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5-dimethylphenoxy]acetic acid
• PubChem CID: 155989335
• Molecular Formula: C30H29Cl2FO4
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.14
• IUPAC Name: 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5-dimethylphenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(F)cc2)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C
• InChI: InChI=1S/C30H29Cl2FO4/c1-16(2)23-14-24(20-6-5-7-21(31)13-20)29(19-8-10-22(33)11-9-19)37-30(23)27-18(4)28(32)17(3)12-25(27)36-15-26(34)35/h5-13,23-24,29-30H,1,14-15H2,2-4H3,(H,34,35)/t23-,24-,29+,30+/m1/s1
• InChIKey: PMBMNLWRARLSFY-PEMRLZPOSA-N
• XLogP: 8.39
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	8.39
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-[4-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5-dimethylphenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5-dimethylphenoxy]acetic acid (CID 155989335) is 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5-dimethylphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5-dimethylphenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(F)cc2)O[C@@H]1c1c(OCC(=O)O)cc(C)c(Cl)c1C.

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

The InChIKey is PMBMNLWRARLSFY-PEMRLZPOSA-N. The full InChI is InChI=1S/C30H29Cl2FO4/c1-16(2)23-14-24(20-6-5-7-21(31)13-20)29(19-8-10-22(33)11-9-19)37-30(23)27-18(4)28(32)17(3)12-25(27)36-15-26(34)35/h5-13,23-24,29-30H,1,14-15H2,2-4H3,(H,34,35)/t23-,24-,29+,30+/m1/s1.

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

2-[4-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5-dimethylphenoxy]acetic acid has a molecular weight of 543.46 g/mol, XLogP of 8.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3,5-dimethylphenoxy]acetic acid is sourced from PubChem (CID 155989335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).