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

C37H47FN2O9S — CID 145489903

IUPAC1-(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
SMILESCC(=O)OC(CO)(CO)CCc1ccc(C2CC(=O)N2c2ccc(CCCNS(C)(=O)=O)cc2)cc1.CCC(OC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C26H34N2O7S.C11H13FO2/c1-19(31)35-26(17-29,18-30)14-13-21-5-9-22(10-6-21)24-16-25(32)28(24)23-11-7-20(8-12-23)4-3-15-27-36(2,33)34;1-3-11(14-8(2)13)9-4-6-10(12)7-5-9/h5-12,24,27,29-30H,3-4,13-18H2,1-2H3;4-7,11H,3H2,1-2H3
InChIKeyPTHNZSDHUVIARU-UHFFFAOYSA-N
MW714.85 g/mol
LogP4.71
Rot. Bonds16

About 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

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 (PubChem CID 145489903) has the molecular formula C37H47FN2O9S and a molecular weight of 714.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID145489903
Molecular FormulaC37H47FN2O9S
Molecular Weight714.85 g/mol
Exact Mass714.30
IUPAC Name1-(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
SMILESCC(=O)OC(CO)(CO)CCc1ccc(C2CC(=O)N2c2ccc(CCCNS(C)(=O)=O)cc2)cc1.CCC(OC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C26H34N2O7S.C11H13FO2/c1-19(31)35-26(17-29,18-30)14-13-21-5-9-22(10-6-21)24-16-25(32)28(24)23-11-7-20(8-12-23)4-3-15-27-36(2,33)34;1-3-11(14-8(2)13)9-4-6-10(12)7-5-9/h5-12,24,27,29-30H,3-4,13-18H2,1-2H3;4-7,11H,3H2,1-2H3
InChIKeyPTHNZSDHUVIARU-UHFFFAOYSA-N
XLogP4.71
TPSA159.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.85
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(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-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143721615
[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-2-yl]phenyl] acetate
CID 68657061
[1-(4-fluorophenyl)-3-[(3R)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-oxo-4-[4-(trifluoromethylsulfonyloxy)phenyl]azetidin-3-yl]propyl] acetate
CID 143721571
1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one;1-(4-fluorophenyl)propan-1-ol
CID 143721518
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
[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 70829974
1-[4-(3,3-diethoxypropyl)phenyl]-4-[4-[2-(5-methoxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]azetidin-2-one;1-(4-fluorophenyl)propyl acetate
CID 143721623
[(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
CID 71084828
(4S)-1-(4-fluorophenyl)-4-(4-hydroxyphenyl)azetidin-2-one;(1S)-1-(4-fluorophenyl)propan-1-ol
CID 143251553
[(1S)-1-(4-fluorophenyl)-3-[(2S)-1-[4-[3-(methanesulfonamido)propyl]phenyl]-2-[4-[2-[(4R,5S,6R)-4-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]ethynyl]phenyl]-4-oxoazetidin-3-yl]propyl] acetate
CID 143377497
1,4-bis[4-(4-hydroxybutyl)phenyl]azetidin-2-one
CID 143721519

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC(CO)(CO)CCc1ccc(C2CC(=O)N2c2ccc(CCCNS(C)(=O)=O)cc2)cc1.CCC(OC(C)=O)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is PTHNZSDHUVIARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O7S.C11H13FO2/c1-19(31)35-26(17-29,18-30)14-13-21-5-9-22(10-6-21)24-16-25(32)28(24)23-11-7-20(8-12-23)4-3-15-27-36(2,33)34;1-3-11(14-8(2)13)9-4-6-10(12)7-5-9/h5-12,24,27,29-30H,3-4,13-18H2,1-2H3;4-7,11H,3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 714.85 g/mol, XLogP of 4.71, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145489903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).