(3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one

C20H23NO5Se — CID 172750266

IUPAC(3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one
SMILESCOc1ccc([C@H]2[C@@H](C)C(=O)N2c2cc(OC)c(OC)c([Se]C)c2)cc1O
InChIInChI=1S/C20H23NO5Se/c1-11-18(12-6-7-15(24-2)14(22)8-12)21(20(11)23)13-9-16(25-3)19(26-4)17(10-13)27-5/h6-11,18,22H,1-5H3/t11-,18-/m1/s1
InChIKeyKGTNYXCOAIBYCY-ADLMAVQZSA-N
MW436.37 g/mol
LogP2.52
Rot. Bonds6

About (3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one

(3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one (PubChem CID 172750266) has the molecular formula C20H23NO5Se and a molecular weight of 436.37 g/mol. Its IUPAC name is (3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one
PubChem CID172750266
Molecular FormulaC20H23NO5Se
Molecular Weight436.37 g/mol
Exact Mass437.07
IUPAC Name(3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one
SMILESCOc1ccc([C@H]2[C@@H](C)C(=O)N2c2cc(OC)c(OC)c([Se]C)c2)cc1O
InChIInChI=1S/C20H23NO5Se/c1-11-18(12-6-7-15(24-2)14(22)8-12)21(20(11)23)13-9-16(25-3)19(26-4)17(10-13)27-5/h6-11,18,22H,1-5H3/t11-,18-/m1/s1
InChIKeyKGTNYXCOAIBYCY-ADLMAVQZSA-N
XLogP2.52
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974440
(3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 162667268
N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide
CID 131974453
(3R,4R)-3-(difluoromethoxy)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 175912034
(3R,4R)-3-[(4-fluorophenoxy)methyl]-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 162675381
(3R,4S)-3-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-4-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 71493452
2-(3-hydroxy-4-methoxyphenyl)-1-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 141303590
(3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 127025179
(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974455
3-(4-hydroxyphenyl)-4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 67240889
(3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one
CID 155649067
(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
CID 127025522

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one?
The IUPAC name of (3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one (CID 172750266) is (3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one.
What is the SMILES notation for (3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one?
The canonical SMILES for (3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one is COc1ccc([C@H]2[C@@H](C)C(=O)N2c2cc(OC)c(OC)c([Se]C)c2)cc1O.
What is the InChIKey of (3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one?
The InChIKey is KGTNYXCOAIBYCY-ADLMAVQZSA-N. The full InChI is InChI=1S/C20H23NO5Se/c1-11-18(12-6-7-15(24-2)14(22)8-12)21(20(11)23)13-9-16(25-3)19(26-4)17(10-13)27-5/h6-11,18,22H,1-5H3/t11-,18-/m1/s1.
What are the key properties of (3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one?
(3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one has a molecular weight of 436.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(3,4-dimethoxy-5-methylselanylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylazetidin-2-one is sourced from PubChem (CID 172750266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).