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

C34H44FNO8 — CID 143721615

IUPAC1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
SMILESCCC(O)c1ccc(F)cc1.O=C1CC(c2ccc(CCC(O)(CO)CO)cc2)N1c1ccc(CCC(O)(CO)CO)cc1
InChIInChI=1S/C25H33NO7.C9H11FO/c27-14-24(32,15-28)11-9-18-1-5-20(6-2-18)22-13-23(31)26(22)21-7-3-19(4-8-21)10-12-25(33,16-29)17-30;1-2-9(11)7-3-5-8(10)6-4-7/h1-8,22,27-30,32-33H,9-17H2;3-6,9,11H,2H2,1H3
InChIKeyNIHPAZHKMKDKAD-UHFFFAOYSA-N
MW613.72 g/mol
LogP2.73
Rot. Bonds14

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

1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol (PubChem CID 143721615) has the molecular formula C34H44FNO8 and a molecular weight of 613.72 g/mol. Its IUPAC name is 1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
PubChem CID143721615
Molecular FormulaC34H44FNO8
Molecular Weight613.72 g/mol
Exact Mass613.31
IUPAC Name1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
SMILESCCC(O)c1ccc(F)cc1.O=C1CC(c2ccc(CCC(O)(CO)CO)cc2)N1c1ccc(CCC(O)(CO)CO)cc1
InChIInChI=1S/C25H33NO7.C9H11FO/c27-14-24(32,15-28)11-9-18-1-5-20(6-2-18)22-13-23(31)26(22)21-7-3-19(4-8-21)10-12-25(33,16-29)17-30;1-2-9(11)7-3-5-8(10)6-4-7/h1-8,22,27-30,32-33H,9-17H2;3-6,9,11H,2H2,1H3
InChIKeyNIHPAZHKMKDKAD-UHFFFAOYSA-N
XLogP2.73
TPSA161.92 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.72
LogP ≤ 52.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

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;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)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
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
[(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-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one
CID 143721519
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
2-[2-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]ethyl]-1,3-thiazole-4-carboxylic acid
CID 24954084
2-[3-[4-[2-(4-fluorophenyl)oxazetidin-3-yl]phenyl]propyl]-6-(hydroxymethyl)oxan-4-ol;1-(4-fluorophenyl)propan-1-ol
CID 142163541

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
The IUPAC name of 1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol (CID 143721615) is 1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for 1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for 1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol is CCC(O)c1ccc(F)cc1.O=C1CC(c2ccc(CCC(O)(CO)CO)cc2)N1c1ccc(CCC(O)(CO)CO)cc1.
What is the InChIKey of 1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
The InChIKey is NIHPAZHKMKDKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7.C9H11FO/c27-14-24(32,15-28)11-9-18-1-5-20(6-2-18)22-13-23(31)26(22)21-7-3-19(4-8-21)10-12-25(33,16-29)17-30;1-2-9(11)7-3-5-8(10)6-4-7/h1-8,22,27-30,32-33H,9-17H2;3-6,9,11H,2H2,1H3.
What are the key properties of 1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol?
1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol has a molecular weight of 613.72 g/mol, XLogP of 2.73, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 143721615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).