[4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid

C22H20NO2P — CID 143329719

IUPAC[4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid
SMILESC=C1CC(c2ccc(-c3ccc(PO)cc3)cc2O)N1c1ccccc1
InChIInChI=1S/C22H20NO2P/c1-15-13-21(23(15)18-5-3-2-4-6-18)20-12-9-17(14-22(20)24)16-7-10-19(26-25)11-8-16/h2-12,14,21,24-26H,1,13H2
InChIKeyJPNGCKFGSCCATQ-UHFFFAOYSA-N
MW361.38 g/mol
LogP4.74
Rot. Bonds4

About [4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid

[4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid (PubChem CID 143329719) has the molecular formula C22H20NO2P and a molecular weight of 361.38 g/mol. Its IUPAC name is [4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid.

Molecular Properties

Compound Name[4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid
PubChem CID143329719
Molecular FormulaC22H20NO2P
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name[4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid
SMILESC=C1CC(c2ccc(-c3ccc(PO)cc3)cc2O)N1c1ccccc1
InChIInChI=1S/C22H20NO2P/c1-15-13-21(23(15)18-5-3-2-4-6-18)20-12-9-17(14-22(20)24)16-7-10-19(26-25)11-8-16/h2-12,14,21,24-26H,1,13H2
InChIKeyJPNGCKFGSCCATQ-UHFFFAOYSA-N
XLogP4.74
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid?
The IUPAC name of [4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid (CID 143329719) is [4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid.
What is the SMILES notation for [4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid?
The canonical SMILES for [4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid is C=C1CC(c2ccc(-c3ccc(PO)cc3)cc2O)N1c1ccccc1.
What is the InChIKey of [4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid?
The InChIKey is JPNGCKFGSCCATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO2P/c1-15-13-21(23(15)18-5-3-2-4-6-18)20-12-9-17(14-22(20)24)16-7-10-19(26-25)11-8-16/h2-12,14,21,24-26H,1,13H2.
What are the key properties of [4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid?
[4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid has a molecular weight of 361.38 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-hydroxy-4-(4-methylidene-1-phenylazetidin-2-yl)phenyl]phenyl]phosphinous acid is sourced from PubChem (CID 143329719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).