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

C29H27Cl2FO5 — CID 175661484

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

2-[4-chloro-2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid (PubChem CID 175661484) has the molecular formula C29H27Cl2FO5 and a molecular weight of 545.43 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid
• PubChem CID: 175661484
• Molecular Formula: C29H27Cl2FO5
• Molecular Weight: 545.43 g/mol
• Exact Mass: 544.12
• IUPAC Name: 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](c2ccc(F)cc2)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O
• InChI: InChI=1S/C29H27Cl2FO5/c1-16(2)21-14-22(20-6-4-5-7-24(20)31)27(17-8-10-19(32)11-9-17)37-28(21)23-12-18(30)13-25(35-3)29(23)36-15-26(33)34/h4-13,21-22,27-28H,1,14-15H2,2-3H3,(H,33,34)/t21-,22-,27+,28+/m1/s1
• InChIKey: IQQRRZPPFGYHLO-BIQRORRISA-N
• XLogP: 7.78
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.43
LogP ≤ 5	7.78
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-[4-chloro-2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid (CID 175661484) is 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](c2ccc(F)cc2)O[C@@H]1c1cc(Cl)cc(OC)c1OCC(=O)O.

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

The InChIKey is IQQRRZPPFGYHLO-BIQRORRISA-N. The full InChI is InChI=1S/C29H27Cl2FO5/c1-16(2)21-14-22(20-6-4-5-7-24(20)31)27(17-8-10-19(32)11-9-17)37-28(21)23-12-18(30)13-25(35-3)29(23)36-15-26(33)34/h4-13,21-22,27-28H,1,14-15H2,2-3H3,(H,33,34)/t21-,22-,27+,28+/m1/s1.

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

2-[4-chloro-2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid has a molecular weight of 545.43 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 175661484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).