(2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C27H33BrO6 — CID 173170807

About (2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 173170807) has the molecular formula C27H33BrO6 and a molecular weight of 533.46 g/mol. Its IUPAC name is (2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 173170807
• Molecular Formula: C27H33BrO6
• Molecular Weight: 533.46 g/mol
• Exact Mass: 532.15
• IUPAC Name: (2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC1=CC=CC(C#CC(C)=CCOc2ccc(C[C@H](OCC)C(=O)O)cc2Br)(OCC)C1
• InChI: InChI=1S/C27H33BrO6/c1-5-31-22-9-8-14-27(19-22,34-7-3)15-12-20(4)13-16-33-24-11-10-21(17-23(24)28)18-25(26(29)30)32-6-2/h8-11,13-14,17,25H,5-7,16,18-19H2,1-4H3,(H,29,30)/t25-,27?/m0/s1
• InChIKey: DGOYVQWFGJAWQW-PVCWFJFTSA-N
• XLogP: 5.47
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.46
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of (2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 173170807) is (2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for (2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for (2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCOC1=CC=CC(C#CC(C)=CCOc2ccc(C[C@H](OCC)C(=O)O)cc2Br)(OCC)C1.

What is the InChIKey of (2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is DGOYVQWFGJAWQW-PVCWFJFTSA-N. The full InChI is InChI=1S/C27H33BrO6/c1-5-31-22-9-8-14-27(19-22,34-7-3)15-12-20(4)13-16-33-24-11-10-21(17-23(24)28)18-25(26(29)30)32-6-2/h8-11,13-14,17,25H,5-7,16,18-19H2,1-4H3,(H,29,30)/t25-,27?/m0/s1.

What are the key properties of (2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

(2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 533.46 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-bromo-4-[5-(1,5-diethoxycyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 173170807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).