4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol

C34H44FNO5S — CID 143721504

IUPAC4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
SMILESCCC(O)c1ccc(F)cc1.CSCCCCc1ccc(N2C(=O)CC2c2ccc(CCC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C25H33NO4S.C9H11FO/c1-31-15-3-2-4-19-7-11-22(12-8-19)26-23(16-24(26)29)21-9-5-20(6-10-21)13-14-25(30,17-27)18-28;1-2-9(11)7-3-5-8(10)6-4-7/h5-12,23,27-28,30H,2-4,13-18H2,1H3;3-6,9,11H,2H2,1H3
InChIKeyLNBLARJPHDWSSY-UHFFFAOYSA-N
MW597.79 g/mol
LogP5.77
Rot. Bonds14

About 4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol

4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol (PubChem CID 143721504) has the molecular formula C34H44FNO5S and a molecular weight of 597.79 g/mol. Its IUPAC name is 4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
PubChem CID143721504
Molecular FormulaC34H44FNO5S
Molecular Weight597.79 g/mol
Exact Mass597.29
IUPAC Name4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
SMILESCCC(O)c1ccc(F)cc1.CSCCCCc1ccc(N2C(=O)CC2c2ccc(CCC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C25H33NO4S.C9H11FO/c1-31-15-3-2-4-19-7-11-22(12-8-19)26-23(16-24(26)29)21-9-5-20(6-10-21)13-14-25(30,17-27)18-28;1-2-9(11)7-3-5-8(10)6-4-7/h5-12,23,27-28,30H,2-4,13-18H2,1H3;3-6,9,11H,2H2,1H3
InChIKeyLNBLARJPHDWSSY-UHFFFAOYSA-N
XLogP5.77
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.79
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143721615
1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143721518
(4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one;(1S)-1-(4-fluorophenyl)propan-1-ol
CID 143251553
[(1S)-1-(4-fluorophenyl)propyl] acetate;1-[4-[3-(methylsulfanylamino)propyl]phenyl]-4-[4-(1,2,3-trihydroxypropan-2-yl)phenyl]azetidin-2-one
CID 143721596
(1S)-1-(4-fluorophenyl)propan-1-ol;(4S)-4-(4-hydroxyphenyl)-1-(4-iodophenyl)azetidin-2-one;iodophosphane
CID 143439196
1-(4-fluorophenyl)propyl acetate;[1-hydroxy-2-(hydroxymethyl)-4-[4-[1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]butan-2-yl] acetate
CID 145489903
1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate
CID 143669022
1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one
CID 143721519
2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol
CID 142163541
N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]-2-hydroxyphenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]butyl]methanesulfonamide
CID 16667063
1-(4-fluorophenyl)-4-methylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol;4-methylphenol
CID 142157318
4-[4-[4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methylsulfanyloxy]phenyl]phenyl]-1-phenylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143276498

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
The IUPAC name of 4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol (CID 143721504) is 4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for 4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for 4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol is CCC(O)c1ccc(F)cc1.CSCCCCc1ccc(N2C(=O)CC2c2ccc(CCC(O)(CO)CO)cc2)cc1.
What is the InChIKey of 4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
The InChIKey is LNBLARJPHDWSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4S.C9H11FO/c1-31-15-3-2-4-19-7-11-22(12-8-19)26-23(16-24(26)29)21-9-5-20(6-10-21)13-14-25(30,17-27)18-28;1-2-9(11)7-3-5-8(10)6-4-7/h5-12,23,27-28,30H,2-4,13-18H2,1H3;3-6,9,11H,2H2,1H3.
What are the key properties of 4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol has a molecular weight of 597.79 g/mol, XLogP of 5.77, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-1-[4-(4-methylsulfanylbutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 143721504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).