1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol

C32H40FNO4 — CID 143721518

IUPAC1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
SMILESCCC(O)c1ccc(F)cc1.O=C1CC(c2ccc(CCCCO)cc2)N1c1ccc(CCCCO)cc1
InChIInChI=1S/C23H29NO3.C9H11FO/c25-15-3-1-5-18-7-11-20(12-8-18)22-17-23(27)24(22)21-13-9-19(10-14-21)6-2-4-16-26;1-2-9(11)7-3-5-8(10)6-4-7/h7-14,22,25-26H,1-6,15-17H2;3-6,9,11H,2H2,1H3
InChIKeyAWVXNUZBKUEDMI-UHFFFAOYSA-N
MW521.67 g/mol
LogP6.06
Rot. Bonds12

About 1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol

1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol (PubChem CID 143721518) has the molecular formula C32H40FNO4 and a molecular weight of 521.67 g/mol. Its IUPAC name is 1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
PubChem CID143721518
Molecular FormulaC32H40FNO4
Molecular Weight521.67 g/mol
Exact Mass521.29
IUPAC Name1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
SMILESCCC(O)c1ccc(F)cc1.O=C1CC(c2ccc(CCCCO)cc2)N1c1ccc(CCCCO)cc1
InChIInChI=1S/C23H29NO3.C9H11FO/c25-15-3-1-5-18-7-11-20(12-8-18)22-17-23(27)24(22)21-13-9-19(10-14-21)6-2-4-16-26;1-2-9(11)7-3-5-8(10)6-4-7/h7-14,22,25-26H,1-6,15-17H2;3-6,9,11H,2H2,1H3
InChIKeyAWVXNUZBKUEDMI-UHFFFAOYSA-N
XLogP6.06
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
(4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one;(1S)-1-(4-fluorophenyl)propan-1-ol
CID 143251553
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
1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one
CID 143721519
(1S)-1-(4-fluorophenyl)propan-1-ol;(4S)-4-(4-hydroxyphenyl)-1-(4-iodophenyl)azetidin-2-one;iodophosphane
CID 143439196
1-(4-fluorophenyl)propan-1-ol;[4-[2-(4-methylphenyl)-4-oxoazetidin-1-yl]phenyl] trifluoromethanesulfonate
CID 143669022
[(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
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
2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol
CID 142163541
1-(4-fluorophenyl)-4-methylazetidin-2-one;1-(4-fluorophenyl)propan-1-ol;4-methylphenol
CID 142157318
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one;1-(4-fluorophenyl)propan-1-one
CID 145351703
N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-(3-hydroxypropyl)phenyl]-4-oxoazetidin-1-yl]phenyl]hexyl]methanesulfonamide
CID 16666906

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
The IUPAC name of 1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol (CID 143721518) is 1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for 1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for 1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol is CCC(O)c1ccc(F)cc1.O=C1CC(c2ccc(CCCCO)cc2)N1c1ccc(CCCCO)cc1.
What is the InChIKey of 1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
The InChIKey is AWVXNUZBKUEDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3.C9H11FO/c25-15-3-1-5-18-7-11-20(12-8-18)22-17-23(27)24(22)21-13-9-19(10-14-21)6-2-4-16-26;1-2-9(11)7-3-5-8(10)6-4-7/h7-14,22,25-26H,1-6,15-17H2;3-6,9,11H,2H2,1H3.
What are the key properties of 1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol has a molecular weight of 521.67 g/mol, XLogP of 6.06, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 143721518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).