(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one

C23H21NO5 — CID 127025522

IUPAC(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(OC)c(O)c2)cc1
InChIInChI=1S/C23H21NO5/c1-27-17-11-9-16(10-12-17)24-21(15-8-13-20(28-2)19(25)14-15)22(23(24)26)29-18-6-4-3-5-7-18/h3-14,21-22,25H,1-2H3/t21-,22+/m1/s1
InChIKeyVRMPLLDLPAYEFE-YADHBBJMSA-N
MW391.42 g/mol
LogP3.94
Rot. Bonds6

About (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one

(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one (PubChem CID 127025522) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
PubChem CID127025522
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(OC)c(O)c2)cc1
InChIInChI=1S/C23H21NO5/c1-27-17-11-9-16(10-12-17)24-21(15-8-13-20(28-2)19(25)14-15)22(23(24)26)29-18-6-4-3-5-7-18/h3-14,21-22,25H,1-2H3/t21-,22+/m1/s1
InChIKeyVRMPLLDLPAYEFE-YADHBBJMSA-N
XLogP3.94
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one?
The IUPAC name of (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one (CID 127025522) is (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one.
What is the SMILES notation for (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one?
The canonical SMILES for (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one is COc1ccc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(OC)c(O)c2)cc1.
What is the InChIKey of (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one?
The InChIKey is VRMPLLDLPAYEFE-YADHBBJMSA-N. The full InChI is InChI=1S/C23H21NO5/c1-27-17-11-9-16(10-12-17)24-21(15-8-13-20(28-2)19(25)14-15)22(23(24)26)29-18-6-4-3-5-7-18/h3-14,21-22,25H,1-2H3/t21-,22+/m1/s1.
What are the key properties of (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one?
(3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one has a molecular weight of 391.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-hydroxy-4-methoxyphenyl)-1-(4-methoxyphenyl)-3-phenoxyazetidin-2-one is sourced from PubChem (CID 127025522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).