(3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one

C21H17NO4 — CID 118724549

IUPAC(3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one
SMILESO=C1[C@@H](c2ccc(O)cc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIInChI=1S/C21H17NO4/c23-16-7-1-13(2-8-16)19-20(14-3-9-17(24)10-4-14)22(21(19)26)15-5-11-18(25)12-6-15/h1-12,19-20,23-25H/t19-,20-/m0/s1
InChIKeyBMKPNQVPLOCMLU-PMACEKPBSA-N
MW347.37 g/mol
LogP3.68
Rot. Bonds3

About (3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one

(3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one (PubChem CID 118724549) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is (3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one
PubChem CID118724549
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name(3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one
SMILESO=C1[C@@H](c2ccc(O)cc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIInChI=1S/C21H17NO4/c23-16-7-1-13(2-8-16)19-20(14-3-9-17(24)10-4-14)22(21(19)26)15-5-11-18(25)12-6-15/h1-12,19-20,23-25H/t19-,20-/m0/s1
InChIKeyBMKPNQVPLOCMLU-PMACEKPBSA-N
XLogP3.68
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one?
The IUPAC name of (3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one (CID 118724549) is (3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one.
What is the SMILES notation for (3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one?
The canonical SMILES for (3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one is O=C1[C@@H](c2ccc(O)cc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1.
What is the InChIKey of (3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one?
The InChIKey is BMKPNQVPLOCMLU-PMACEKPBSA-N. The full InChI is InChI=1S/C21H17NO4/c23-16-7-1-13(2-8-16)19-20(14-3-9-17(24)10-4-14)22(21(19)26)15-5-11-18(25)12-6-15/h1-12,19-20,23-25H/t19-,20-/m0/s1.
What are the key properties of (3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one?
(3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one has a molecular weight of 347.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,3,4-tris(4-hydroxyphenyl)azetidin-2-one is sourced from PubChem (CID 118724549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).