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

C23H24BrClO4 — CID 175655968

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

2-[4-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 175655968) has the molecular formula C23H24BrClO4 and a molecular weight of 479.80 g/mol. Its IUPAC name is 2-[4-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• PubChem CID: 175655968
• Molecular Formula: C23H24BrClO4
• Molecular Weight: 479.80 g/mol
• Exact Mass: 478.05
• IUPAC Name: 2-[4-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](C)O[C@@H]1c1cc(Br)ccc1OCC(=O)O
• InChI: InChI=1S/C23H24BrClO4/c1-13(2)17-11-18(16-6-4-5-7-20(16)25)14(3)29-23(17)19-10-15(24)8-9-21(19)28-12-22(26)27/h4-10,14,17-18,23H,1,11-12H2,2-3H3,(H,26,27)/t14-,17+,18-,23-/m0/s1
• InChIKey: UZQMCHZQRTWKOP-OLWVPUELSA-N
• XLogP: 6.39
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.80
LogP ≤ 5	6.39
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-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 175655968) is 2-[4-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](C)O[C@@H]1c1cc(Br)ccc1OCC(=O)O.

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

The InChIKey is UZQMCHZQRTWKOP-OLWVPUELSA-N. The full InChI is InChI=1S/C23H24BrClO4/c1-13(2)17-11-18(16-6-4-5-7-20(16)25)14(3)29-23(17)19-10-15(24)8-9-21(19)28-12-22(26)27/h4-10,14,17-18,23H,1,11-12H2,2-3H3,(H,26,27)/t14-,17+,18-,23-/m0/s1.

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

2-[4-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 479.80 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(2S,3R,5R,6S)-5-(2-chlorophenyl)-6-methyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 175655968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).