3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol

C29H38F5NO3S — CID 22033283

IUPAC3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol
SMILESCC1(c2cccnc2)COc2cc(O)ccc2C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C29H38F5NO3S/c1-27(22-11-9-16-35-20-22)21-38-26-19-23(36)13-14-24(26)25(27)12-7-5-3-2-4-6-8-17-39(37)18-10-15-28(30,31)29(32,33)34/h9,11,13-14,16,19-20,25,36H,2-8,10,12,15,17-18,21H2,1H3
InChIKeyUEZKFZLSIQIDNT-UHFFFAOYSA-N
MW575.68 g/mol
LogP8.07
Rot. Bonds15

About 3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol

3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol (PubChem CID 22033283) has the molecular formula C29H38F5NO3S and a molecular weight of 575.68 g/mol. Its IUPAC name is 3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol.

Molecular Properties

Compound Name3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol
PubChem CID22033283
Molecular FormulaC29H38F5NO3S
Molecular Weight575.68 g/mol
Exact Mass575.25
IUPAC Name3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol
SMILESCC1(c2cccnc2)COc2cc(O)ccc2C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C29H38F5NO3S/c1-27(22-11-9-16-35-20-22)21-38-26-19-23(36)13-14-24(26)25(27)12-7-5-3-2-4-6-8-17-39(37)18-10-15-28(30,31)29(32,33)34/h9,11,13-14,16,19-20,25,36H,2-8,10,12,15,17-18,21H2,1H3
InChIKeyUEZKFZLSIQIDNT-UHFFFAOYSA-N
XLogP8.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5,5,5-pentafluoropentylsulfinyl)pentyl]amino]propyl]-2,4-dihydrochromen-7-ol
CID 22033278
(3S,4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
CID 158161997
(4S)-4-[4-[2,2-difluoro-4-(4,4,5,5,5-pentafluoropentylsulfinyl)butoxy]butyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
CID 58666042
(4R)-3-(4-hydroxyphenyl)-3-methyl-4-[2-[5-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-1,3-oxazol-2-yl]ethyl]-2,4-dihydrochromen-7-ol
CID 58666060
3-(4-hydroxyphenyl)-3-methyl-4-[2-[2-[4-(4,4,5,5,5-pentafluoropentylsulfinyl)butyl]-4,5-dihydro-1,3-oxazol-4-yl]ethyl]-2,4-dihydrochromen-7-ol
CID 87902083
3-[(3S,4S)-7-methoxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]pyridine
CID 58666028
(3S,4S)-3-(4-hydroxyphenyl)-3-methyl-4-[3-[methyl-[5-(4,4,5-trifluoro-5-methylhexyl)sulfinylpentyl]amino]propyl]-2,4-dihydrochromen-7-ol
CID 59110071
2-ethyl-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(5,5,6,6,6-pentafluorohexyl)undecanoic acid
CID 22033114
3-(3-fluorophenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,4-dihydrothiochromen-7-ol
CID 22033158
3-hydroxy-11-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)undecanoic acid
CID 22033075
4,4,5,5,5-pentafluoro-N-[10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]decyl]pentane-1-sulfonamide
CID 22033233
N'-[9-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]nonyl]-N-(4,4,5,5,5-pentafluoropentylamino)methanimidamide;hydrochloride
CID 142638053

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol?
The IUPAC name of 3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol (CID 22033283) is 3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol.
What is the SMILES notation for 3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol?
The canonical SMILES for 3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol is CC1(c2cccnc2)COc2cc(O)ccc2C1CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol?
The InChIKey is UEZKFZLSIQIDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F5NO3S/c1-27(22-11-9-16-35-20-22)21-38-26-19-23(36)13-14-24(26)25(27)12-7-5-3-2-4-6-8-17-39(37)18-10-15-28(30,31)29(32,33)34/h9,11,13-14,16,19-20,25,36H,2-8,10,12,15,17-18,21H2,1H3.
What are the key properties of 3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol?
3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol has a molecular weight of 575.68 g/mol, XLogP of 8.07, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3-pyridin-3-yl-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 22033283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).