4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C25H25NO5S — CID 171342778

IUPAC4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1cc(N2C(=O)C(Oc3ccccc3)C2c2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C25H25NO5S/c1-28-20-14-17(15-21(29-2)23(20)30-3)26-22(16-10-12-19(32-4)13-11-16)24(25(26)27)31-18-8-6-5-7-9-18/h5-15,22,24H,1-4H3
InChIKeyCRZATPIIEUKTQZ-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.97
Rot. Bonds8

About 4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 171342778) has the molecular formula C25H25NO5S and a molecular weight of 451.54 g/mol. Its IUPAC name is 4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID171342778
Molecular FormulaC25H25NO5S
Molecular Weight451.54 g/mol
Exact Mass451.15
IUPAC Name4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1cc(N2C(=O)C(Oc3ccccc3)C2c2ccc(SC)cc2)cc(OC)c1OC
InChIInChI=1S/C25H25NO5S/c1-28-20-14-17(15-21(29-2)23(20)30-3)26-22(16-10-12-19(32-4)13-11-16)24(25(26)27)31-18-8-6-5-7-9-18/h5-15,22,24H,1-4H3
InChIKeyCRZATPIIEUKTQZ-UHFFFAOYSA-N
XLogP4.97
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 127025552
(3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 127025179
[2-methoxy-5-[(2R,3S)-4-oxo-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-yl]phenyl] dihydrogen phosphate
CID 127025535
(3R)-3-chloro-4-(4-methylsulfanylphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 155810771
4-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 135013406
(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 127025522
(4S)-4-(4-methoxyphenyl)-3-naphthalen-2-yl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 54585323
4-(4-aminophenyl)-1-(4-methylphenyl)-3-phenoxyazetidin-2-one
CID 12509595
(3S,4R)-4-(3-bromo-4-methoxyphenyl)-3-phenyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 162644469
(3S,4S)-4-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-3-phenoxyazetidin-2-one
CID 7123224
3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 67240889
methyl 4-[(2R,3S)-1-(3-chlorophenyl)-4-oxo-3-phenoxyazetidin-2-yl]benzoate
CID 1336445

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of 4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 171342778) is 4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for 4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for 4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is COc1cc(N2C(=O)C(Oc3ccccc3)C2c2ccc(SC)cc2)cc(OC)c1OC.
What is the InChIKey of 4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is CRZATPIIEUKTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5S/c1-28-20-14-17(15-21(29-2)23(20)30-3)26-22(16-10-12-19(32-4)13-11-16)24(25(26)27)31-18-8-6-5-7-9-18/h5-15,22,24H,1-4H3.
What are the key properties of 4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 451.54 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 171342778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).