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

C28H25Cl2FO4 — CID 155989333

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

2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 155989333) has the molecular formula C28H25Cl2FO4 and a molecular weight of 515.41 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• PubChem CID: 155989333
• Molecular Formula: C28H25Cl2FO4
• Molecular Weight: 515.41 g/mol
• Exact Mass: 514.11
• IUPAC Name: 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(F)cc2)O[C@@H]1c1ccc(Cl)cc1OCC(=O)O
• InChI: InChI=1S/C28H25Cl2FO4/c1-16(2)23-14-24(18-4-3-5-19(29)12-18)27(17-6-9-21(31)10-7-17)35-28(23)22-11-8-20(30)13-25(22)34-15-26(32)33/h3-13,23-24,27-28H,1,14-15H2,2H3,(H,32,33)/t23-,24-,27+,28-/m1/s1
• InChIKey: GZWPGELEZUUOQF-KSZYUSJVSA-N
• XLogP: 7.77
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.41
LogP ≤ 5	7.77
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-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 155989333) is 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2ccc(F)cc2)O[C@@H]1c1ccc(Cl)cc1OCC(=O)O.

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

The InChIKey is GZWPGELEZUUOQF-KSZYUSJVSA-N. The full InChI is InChI=1S/C28H25Cl2FO4/c1-16(2)23-14-24(18-4-3-5-19(29)12-18)27(17-6-9-21(31)10-7-17)35-28(23)22-11-8-20(30)13-25(22)34-15-26(32)33/h3-13,23-24,27-28H,1,14-15H2,2H3,(H,32,33)/t23-,24-,27+,28-/m1/s1.

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

2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 515.41 g/mol, XLogP of 7.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 155989333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).