(3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one

C21H17NO3 — CID 118724548

IUPAC(3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one
SMILESO=C1[C@@H](c2ccccc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIInChI=1S/C21H17NO3/c23-17-10-6-15(7-11-17)20-19(14-4-2-1-3-5-14)21(25)22(20)16-8-12-18(24)13-9-16/h1-13,19-20,23-24H/t19-,20-/m0/s1
InChIKeyJHRCZSAGRUZCAI-PMACEKPBSA-N
MW331.37 g/mol
LogP3.97
Rot. Bonds3

About (3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one

(3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one (PubChem CID 118724548) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one
PubChem CID118724548
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one
SMILESO=C1[C@@H](c2ccccc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIInChI=1S/C21H17NO3/c23-17-10-6-15(7-11-17)20-19(14-4-2-1-3-5-14)21(25)22(20)16-8-12-18(24)13-9-16/h1-13,19-20,23-24H/t19-,20-/m0/s1
InChIKeyJHRCZSAGRUZCAI-PMACEKPBSA-N
XLogP3.97
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one?
The IUPAC name of (3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one (CID 118724548) is (3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one.
What is the SMILES notation for (3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one?
The canonical SMILES for (3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one is O=C1[C@@H](c2ccccc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1.
What is the InChIKey of (3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one?
The InChIKey is JHRCZSAGRUZCAI-PMACEKPBSA-N. The full InChI is InChI=1S/C21H17NO3/c23-17-10-6-15(7-11-17)20-19(14-4-2-1-3-5-14)21(25)22(20)16-8-12-18(24)13-9-16/h1-13,19-20,23-24H/t19-,20-/m0/s1.
What are the key properties of (3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one?
(3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one has a molecular weight of 331.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1,4-bis(4-hydroxyphenyl)-3-phenylazetidin-2-one is sourced from PubChem (CID 118724548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).