2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde

C29H30F4N2O3 — CID 87676061

About 2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde

2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde (PubChem CID 87676061) has the molecular formula C29H30F4N2O3 and a molecular weight of 530.56 g/mol. Its IUPAC name is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde
• PubChem CID: 87676061
• Molecular Formula: C29H30F4N2O3
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.22
• IUPAC Name: 2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde
• SMILES: COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCN(c2ccccc2C=O)c2ccccc21)C(F)(F)F
• InChI: InChI=1S/C29H30F4N2O3/c1-27(2,22-16-21(30)12-13-26(22)38-3)18-28(37,29(31,32)33)19-34-14-15-35(25-11-7-6-10-24(25)34)23-9-5-4-8-20(23)17-36/h4-13,16-17,37H,14-15,18-19H2,1-3H3
• InChIKey: XFPRECWLGYCMAK-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde?

The IUPAC name of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde (CID 87676061) is 2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde.

What is the SMILES notation for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde?

The canonical SMILES for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde is COc1ccc(F)cc1C(C)(C)CC(O)(CN1CCN(c2ccccc2C=O)c2ccccc21)C(F)(F)F.

What is the InChIKey of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde?

The InChIKey is XFPRECWLGYCMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N2O3/c1-27(2,22-16-21(30)12-13-26(22)38-3)18-28(37,29(31,32)33)19-34-14-15-35(25-11-7-6-10-24(25)34)23-9-5-4-8-20(23)17-36/h4-13,16-17,37H,14-15,18-19H2,1-3H3.

What are the key properties of 2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde?

2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde has a molecular weight of 530.56 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(5-fluoro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-2,3-dihydroquinoxalin-1-yl]benzaldehyde is sourced from PubChem (CID 87676061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).