[3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate

C40H44FNO11 — CID 23572748

IUPAC[3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate
SMILESCOc1ccc(N2C(=O)C(CCCc3ccc(F)cc3)C2c2ccc(CC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)cc1
InChIInChI=1S/C40H44FNO11/c1-23(43)49-22-35-38(51-25(3)45)39(52-26(4)46)37(50-24(2)44)34(53-35)21-28-9-13-29(14-10-28)36-33(8-6-7-27-11-15-30(41)16-12-27)40(47)42(36)31-17-19-32(48-5)20-18-31/h9-20,33-39H,6-8,21-22H2,1-5H3
InChIKeySCROHGSLMWKODD-UHFFFAOYSA-N
MW733.79 g/mol
LogP5.23
Rot. Bonds14

About [3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate (PubChem CID 23572748) has the molecular formula C40H44FNO11 and a molecular weight of 733.79 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate
PubChem CID23572748
Molecular FormulaC40H44FNO11
Molecular Weight733.79 g/mol
Exact Mass733.29
IUPAC Name[3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate
SMILESCOc1ccc(N2C(=O)C(CCCc3ccc(F)cc3)C2c2ccc(CC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)cc1
InChIInChI=1S/C40H44FNO11/c1-23(43)49-22-35-38(51-25(3)45)39(52-26(4)46)37(50-24(2)44)34(53-35)21-28-9-13-29(14-10-28)36-33(8-6-7-27-11-15-30(41)16-12-27)40(47)42(36)31-17-19-32(48-5)20-18-31/h9-20,33-39H,6-8,21-22H2,1-5H3
InChIKeySCROHGSLMWKODD-UHFFFAOYSA-N
XLogP5.23
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.79
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 23572679
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 69352585
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-propylphenyl)propyl]-4-[4-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 71160778
3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 23572729
(2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 58632746
N-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]acetamide
CID 10717429
(3S,4R)-4-(4-hydroxyphenyl)-3-[3-(4-iodophenyl)propyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 101159877
methyl 3-[1-(4-fluorophenyl)-2-oxo-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-3-yl]propanoate
CID 23572770
methyl 3-[(2S,3R)-1-(4-fluorophenyl)-2-[4-[(4-methoxyphenyl)methoxy]phenyl]-4-oxoazetidin-3-yl]propanoate
CID 69122913
(3R,4R)-1,4-bis(4-methoxyphenyl)-3-(4-phenylbutyl)azetidin-2-one
CID 102000373
ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate
CID 23572764
(3R,4S)-1-(4-methoxyphenyl)-3-(3-phenylpropyl)-4-(4-piperazin-1-ylphenyl)azetidin-2-one
CID 54087118

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate (CID 23572748) is [3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate is COc1ccc(N2C(=O)C(CCCc3ccc(F)cc3)C2c2ccc(CC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)cc2)cc1.
What is the InChIKey of [3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate?
The InChIKey is SCROHGSLMWKODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44FNO11/c1-23(43)49-22-35-38(51-25(3)45)39(52-26(4)46)37(50-24(2)44)34(53-35)21-28-9-13-29(14-10-28)36-33(8-6-7-27-11-15-30(41)16-12-27)40(47)42(36)31-17-19-32(48-5)20-18-31/h9-20,33-39H,6-8,21-22H2,1-5H3.
What are the key properties of [3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 733.79 g/mol, XLogP of 5.23, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 23572748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).