(3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one

C24H31NO6Si — CID 155649067

IUPAC(3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one
SMILESCOc1ccc([C@H]2/C(=C\C[Si](C)(C)C)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C24H31NO6Si/c1-28-19-9-8-15(12-18(19)26)22-17(10-11-32(5,6)7)24(27)25(22)16-13-20(29-2)23(31-4)21(14-16)30-3/h8-10,12-14,22,26H,11H2,1-7H3/b17-10+/t22-/m0/s1
InChIKeyQACJBBDHTOMNPL-BPNKPRMTSA-N
MW457.60 g/mol
LogP4.78
Rot. Bonds8

About (3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one

(3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one (PubChem CID 155649067) has the molecular formula C24H31NO6Si and a molecular weight of 457.60 g/mol. Its IUPAC name is (3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one.

Molecular Properties

Compound Name(3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one
PubChem CID155649067
Molecular FormulaC24H31NO6Si
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name(3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one
SMILESCOc1ccc([C@H]2/C(=C\C[Si](C)(C)C)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
InChIInChI=1S/C24H31NO6Si/c1-28-19-9-8-15(12-18(19)26)22-17(10-11-32(5,6)7)24(27)25(22)16-13-20(29-2)23(31-4)21(14-16)30-3/h8-10,12-14,22,26H,11H2,1-7H3/b17-10+/t22-/m0/s1
InChIKeyQACJBBDHTOMNPL-BPNKPRMTSA-N
XLogP4.78
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3Z,4S)-3-benzylidene-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(3E,4S)-3-ethylidene-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(3Z,4S)-3-ethylidene-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)azetidin-2-one;(3Z,4S)-4-(3-hydroxy-4-methylphenyl)-1-(3-methoxy-4,5-dimethylphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one
CID 158458753
(3S,4R)-3-(chloromethyl)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 162667268
(4R)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974440
(4R)-1-(3,5-dimethoxy-4-methylphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3-methylideneazetidin-2-one
CID 131974459
2-(3-hydroxy-4-methoxyphenyl)-1-oxo-3-(3,4,5-trimethoxyphenyl)-1,3-thiazolidin-4-one
CID 141303590
1-bromopropane;(4S)-4-[3-(2-chloroethoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one;(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 157107880
(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methoxy-3-(methoxymethyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 131974455
(3R,4R)-3-(difluoromethoxy)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 175912034
(4S)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 141493340
N-[(2S,3S)-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-1-(3,4,5-trimethoxyphenyl)azetidin-3-yl]methanesulfonamide
CID 131974453
4-(3-fluoro-4-methoxyphenyl)-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 137456510
4-[3-(3-hydroxypropoxy)-4-methoxyphenyl]-3-methylidene-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
CID 155387203

Frequently Asked Questions

What is the IUPAC name of (3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one?
The IUPAC name of (3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one (CID 155649067) is (3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one.
What is the SMILES notation for (3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one?
The canonical SMILES for (3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one is COc1ccc([C@H]2/C(=C\C[Si](C)(C)C)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O.
What is the InChIKey of (3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one?
The InChIKey is QACJBBDHTOMNPL-BPNKPRMTSA-N. The full InChI is InChI=1S/C24H31NO6Si/c1-28-19-9-8-15(12-18(19)26)22-17(10-11-32(5,6)7)24(27)25(22)16-13-20(29-2)23(31-4)21(14-16)30-3/h8-10,12-14,22,26H,11H2,1-7H3/b17-10+/t22-/m0/s1.
What are the key properties of (3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one?
(3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one has a molecular weight of 457.60 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)-3-(2-trimethylsilylethylidene)azetidin-2-one is sourced from PubChem (CID 155649067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).