4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol

C28H22F9NO2 — CID 164686619

IUPAC4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol
SMILESCOc1ccc2[nH]cc([C@@](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c3ccc(C)cc3)c3ccc(O)cc3)c2c1
InChIInChI=1S/C28H22F9NO2/c1-16-3-5-17(6-4-16)24(18-7-9-19(39)10-8-18,22-14-38-23-12-11-20(40-2)13-21(22)23)15-25(29,30)26(31,32)27(33,34)28(35,36)37/h3-14,38-39H,15H2,1-2H3/t24-/m0/s1
InChIKeyWCTHWIMBSSJLMY-DEOSSOPVSA-N
MW575.47 g/mol
LogP8.38
Rot. Bonds8

About 4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol

4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol (PubChem CID 164686619) has the molecular formula C28H22F9NO2 and a molecular weight of 575.47 g/mol. Its IUPAC name is 4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol.

Molecular Properties

Compound Name4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol
PubChem CID164686619
Molecular FormulaC28H22F9NO2
Molecular Weight575.47 g/mol
Exact Mass575.15
IUPAC Name4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol
SMILESCOc1ccc2[nH]cc([C@@](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c3ccc(C)cc3)c3ccc(O)cc3)c2c1
InChIInChI=1S/C28H22F9NO2/c1-16-3-5-17(6-4-16)24(18-7-9-19(39)10-8-18,22-14-38-23-12-11-20(40-2)13-21(22)23)15-25(29,30)26(31,32)27(33,34)28(35,36)37/h3-14,38-39H,15H2,1-2H3/t24-/m0/s1
InChIKeyWCTHWIMBSSJLMY-DEOSSOPVSA-N
XLogP8.38
TPSA45.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.47
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol?
The IUPAC name of 4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol (CID 164686619) is 4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol.
What is the SMILES notation for 4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol?
The canonical SMILES for 4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol is COc1ccc2[nH]cc([C@@](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c3ccc(C)cc3)c3ccc(O)cc3)c2c1.
What is the InChIKey of 4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol?
The InChIKey is WCTHWIMBSSJLMY-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H22F9NO2/c1-16-3-5-17(6-4-16)24(18-7-9-19(39)10-8-18,22-14-38-23-12-11-20(40-2)13-21(22)23)15-25(29,30)26(31,32)27(33,34)28(35,36)37/h3-14,38-39H,15H2,1-2H3/t24-/m0/s1.
What are the key properties of 4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol?
4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol has a molecular weight of 575.47 g/mol, XLogP of 8.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)hexyl]phenol is sourced from PubChem (CID 164686619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).