[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate

C27H24FNO4 — CID 158497839

IUPAC[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate
SMILESC=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(OC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H24FNO4/c1-15-6-7-20(13-23(15)33-27(31)19-8-10-21(28)11-9-19)25-18(4)26(30)29(25)22-12-16(2)17(3)24(14-22)32-5/h6-14,25H,4H2,1-3,5H3/t25-/m1/s1
InChIKeyZQQVCFYCEZKZPE-RUZDIDTESA-N
MW445.49 g/mol
LogP5.62
Rot. Bonds5

About [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate

[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate (PubChem CID 158497839) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate
PubChem CID158497839
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate
SMILESC=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(OC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C27H24FNO4/c1-15-6-7-20(13-23(15)33-27(31)19-8-10-21(28)11-9-19)25-18(4)26(30)29(25)22-12-16(2)17(3)24(14-22)32-5/h6-14,25H,4H2,1-3,5H3/t25-/m1/s1
InChIKeyZQQVCFYCEZKZPE-RUZDIDTESA-N
XLogP5.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(3-ethoxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
CID 158271797
(4S)-4-[3-[2-(dimethylamino)ethoxy]-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one
CID 162066764
[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] morpholine-4-sulfonate
CID 160846411
(4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one
CID 131974459
4-(3-fluoro-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 137456510
(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylphenyl]-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-5-(3-methoxy-4,5-dimethylphenyl)-5-azaspiro[2.3]hexan-6-one
CID 159236415
(4S)-4-(3-amino-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-2-[4-methyl-3-(sulfamoylamino)phenyl]-4-oxoazetidine;sulfamoyl chloride
CID 160879512
[2-methoxy-5-[3-methylidene-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] cyclopropanecarboxylate
CID 137456508
(4S)-3-methylidene-4-(4-methylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974451
(2,5-dimethylphenyl) 4-fluorobenzoate
CID 837736
(3R,4R)-3-ethyl-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylideneazetidin-2-one;phenylmethanamine
CID 167601353
bis[bis(trimethylsilyl)amino]tin;methyl 5-[(1S)-2-ethoxycarbonyl-1-(3-methoxy-4,5-dimethylanilino)prop-2-enyl]-2-methylbenzoate;methyl 5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylbenzoate
CID 159382249

Frequently Asked Questions

What is the IUPAC name of [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate?
The IUPAC name of [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate (CID 158497839) is [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate.
What is the SMILES notation for [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate?
The canonical SMILES for [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate is C=C1C(=O)N(c2cc(C)c(C)c(OC)c2)[C@H]1c1ccc(C)c(OC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate?
The InChIKey is ZQQVCFYCEZKZPE-RUZDIDTESA-N. The full InChI is InChI=1S/C27H24FNO4/c1-15-6-7-20(13-23(15)33-27(31)19-8-10-21(28)11-9-19)25-18(4)26(30)29(25)22-12-16(2)17(3)24(14-22)32-5/h6-14,25H,4H2,1-3,5H3/t25-/m1/s1.
What are the key properties of [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate?
[5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate has a molecular weight of 445.49 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S)-1-(3-methoxy-4,5-dimethylphenyl)-3-methylidene-4-oxoazetidin-2-yl]-2-methylphenyl] 4-fluorobenzoate is sourced from PubChem (CID 158497839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).