acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane

C35H47ClF2O3 — CID 167497052

About acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane

acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane (PubChem CID 167497052) has the molecular formula C35H47ClF2O3 and a molecular weight of 589.21 g/mol. Its IUPAC name is acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane.

Molecular Properties

• Compound Name: acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane
• PubChem CID: 167497052
• Molecular Formula: C35H47ClF2O3
• Molecular Weight: 589.21 g/mol
• Exact Mass: 588.32
• IUPAC Name: acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane
• SMILES: CC.CC(C)C.CC=O.CCC[C@]1(c2ccccc2)Cc2cc(F)c(Cl)c(-c3c(C)ccc(OCCO)c3F)c2C1
• InChI: InChI=1S/C27H27ClF2O2.C4H10.C2H4O.C2H6/c1-3-11-27(19-7-5-4-6-8-19)15-18-14-21(29)25(28)24(20(18)16-27)23-17(2)9-10-22(26(23)30)32-13-12-31;1-4(2)3;1-2-3;1-2/h4-10,14,31H,3,11-13,15-16H2,1-2H3;4H,1-3H3;2H,1H3;1-2H3/t27-;;;/m0.../s1
• InChIKey: MQZSSZOUFJPTHL-NWFGNCPBSA-N
• XLogP: 9.70
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.21
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane?

The IUPAC name of acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane (CID 167497052) is acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane.

What is the SMILES notation for acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane?

The canonical SMILES for acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane is CC.CC(C)C.CC=O.CCC[C@]1(c2ccccc2)Cc2cc(F)c(Cl)c(-c3c(C)ccc(OCCO)c3F)c2C1.

What is the InChIKey of acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane?

The InChIKey is MQZSSZOUFJPTHL-NWFGNCPBSA-N. The full InChI is InChI=1S/C27H27ClF2O2.C4H10.C2H4O.C2H6/c1-3-11-27(19-7-5-4-6-8-19)15-18-14-21(29)25(28)24(20(18)16-27)23-17(2)9-10-22(26(23)30)32-13-12-31;1-4(2)3;1-2-3;1-2/h4-10,14,31H,3,11-13,15-16H2,1-2H3;4H,1-3H3;2H,1H3;1-2H3/t27-;;;/m0.../s1.

What are the key properties of acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane?

acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane has a molecular weight of 589.21 g/mol, XLogP of 9.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;2-[3-[(2S)-5-chloro-6-fluoro-2-phenyl-2-propyl-1,3-dihydroinden-4-yl]-2-fluoro-4-methylphenoxy]ethanol;ethane;2-methylpropane is sourced from PubChem (CID 167497052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).