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

C25H29BrO4 — CID 155989012

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

2-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 155989012) has the molecular formula C25H29BrO4 and a molecular weight of 473.41 g/mol. Its IUPAC name is 2-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• PubChem CID: 155989012
• Molecular Formula: C25H29BrO4
• Molecular Weight: 473.41 g/mol
• Exact Mass: 472.12
• IUPAC Name: 2-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1cccc(Br)c1OCC(=O)O
• InChI: InChI=1S/C25H29BrO4/c1-5-22-20(17-11-9-16(4)10-12-17)13-19(15(2)3)24(30-22)18-7-6-8-21(26)25(18)29-14-23(27)28/h6-12,19-20,22,24H,2,5,13-14H2,1,3-4H3,(H,27,28)/t19-,20-,22+,24-/m1/s1
• InChIKey: LZTABQLOXMXMTB-ZBJYJBBSSA-N
• XLogP: 6.44
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.41
LogP ≤ 5	6.44
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-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 155989012) is 2-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccc(C)cc2)[C@H](CC)O[C@@H]1c1cccc(Br)c1OCC(=O)O.

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

The InChIKey is LZTABQLOXMXMTB-ZBJYJBBSSA-N. The full InChI is InChI=1S/C25H29BrO4/c1-5-22-20(17-11-9-16(4)10-12-17)13-19(15(2)3)24(30-22)18-7-6-8-21(26)25(18)29-14-23(27)28/h6-12,19-20,22,24H,2,5,13-14H2,1,3-4H3,(H,27,28)/t19-,20-,22+,24-/m1/s1.

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

2-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 473.41 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-6-[(2S,3R,5R,6S)-6-ethyl-5-(4-methylphenyl)-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 155989012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).