(3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

C24H23NO7 — CID 127025179

IUPAC(3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1cc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(O)c(O)c2)cc(OC)c1OC
InChIInChI=1S/C24H23NO7/c1-29-19-12-15(13-20(30-2)22(19)31-3)25-21(14-9-10-17(26)18(27)11-14)23(24(25)28)32-16-7-5-4-6-8-16/h4-13,21,23,26-27H,1-3H3/t21-,23+/m1/s1
InChIKeyCABPEUCXPMAGSG-GGAORHGYSA-N
MW437.45 g/mol
LogP3.66
Rot. Bonds7

About (3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one

(3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (PubChem CID 127025179) has the molecular formula C24H23NO7 and a molecular weight of 437.45 g/mol. Its IUPAC name is (3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
PubChem CID127025179
Molecular FormulaC24H23NO7
Molecular Weight437.45 g/mol
Exact Mass437.15
IUPAC Name(3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
SMILESCOc1cc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(O)c(O)c2)cc(OC)c1OC
InChIInChI=1S/C24H23NO7/c1-29-19-12-15(13-20(30-2)22(19)31-3)25-21(14-9-10-17(26)18(27)11-14)23(24(25)28)32-16-7-5-4-6-8-16/h4-13,21,23,26-27H,1-3H3/t21-,23+/m1/s1
InChIKeyCABPEUCXPMAGSG-GGAORHGYSA-N
XLogP3.66
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The IUPAC name of (3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one (CID 127025179) is (3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is COc1cc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(O)c(O)c2)cc(OC)c1OC.
What is the InChIKey of (3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
The InChIKey is CABPEUCXPMAGSG-GGAORHGYSA-N. The full InChI is InChI=1S/C24H23NO7/c1-29-19-12-15(13-20(30-2)22(19)31-3)25-21(14-9-10-17(26)18(27)11-14)23(24(25)28)32-16-7-5-4-6-8-16/h4-13,21,23,26-27H,1-3H3/t21-,23+/m1/s1.
What are the key properties of (3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one?
(3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one has a molecular weight of 437.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3,4-dihydroxyphenyl)-3-phenoxy-1-(3,4,5-trimethoxyphenyl)azetidin-2-one is sourced from PubChem (CID 127025179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).