2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid

C29H27BrClFO5 — CID 155988849

About 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid

2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid (PubChem CID 155988849) has the molecular formula C29H27BrClFO5 and a molecular weight of 589.89 g/mol. Its IUPAC name is 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid
• PubChem CID: 155988849
• Molecular Formula: C29H27BrClFO5
• Molecular Weight: 589.89 g/mol
• Exact Mass: 588.07
• IUPAC Name: 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2ccc(Cl)cc2)[C@H](c2ccc(OC)cc2)O[C@@H]1c1cc(F)cc(Br)c1OCC(=O)O
• InChI: InChI=1S/C29H27BrClFO5/c1-16(2)22-14-23(17-4-8-19(31)9-5-17)27(18-6-10-21(35-3)11-7-18)37-28(22)24-12-20(32)13-25(30)29(24)36-15-26(33)34/h4-13,22-23,27-28H,1,14-15H2,2-3H3,(H,33,34)/t22-,23-,27+,28+/m1/s1
• InChIKey: TWKKDCRSVOJNLU-IJEQNIMCSA-N
• XLogP: 7.89
• 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	589.89
LogP ≤ 5	7.89
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-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid (CID 155988849) is 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid.

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

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

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

The InChIKey is TWKKDCRSVOJNLU-IJEQNIMCSA-N. The full InChI is InChI=1S/C29H27BrClFO5/c1-16(2)22-14-23(17-4-8-19(31)9-5-17)27(18-6-10-21(35-3)11-7-18)37-28(22)24-12-20(32)13-25(30)29(24)36-15-26(33)34/h4-13,22-23,27-28H,1,14-15H2,2-3H3,(H,33,34)/t22-,23-,27+,28+/m1/s1.

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

2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid has a molecular weight of 589.89 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-[(2S,3R,5R,6R)-5-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-prop-1-en-2-yloxan-2-yl]-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 155988849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).