2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid

C20H22ClNO5P+ — CID 70024353

IUPAC2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(c2ccccc2Oc2ccc(Cl)cc2)CCO[P+]1=O
InChIInChI=1S/C20H21ClNO5P/c1-2-5-18(20(23)24)22-17(12-13-26-28(22)25)16-6-3-4-7-19(16)27-15-10-8-14(21)9-11-15/h3-4,6-11,17-18H,2,5,12-13H2,1H3/p+1
InChIKeyDXIAVCWUKYSKOX-UHFFFAOYSA-O
MW422.83 g/mol
LogP5.81
Rot. Bonds7

About 2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid

2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid (PubChem CID 70024353) has the molecular formula C20H22ClNO5P+ and a molecular weight of 422.83 g/mol. Its IUPAC name is 2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid
PubChem CID70024353
Molecular FormulaC20H22ClNO5P+
Molecular Weight422.83 g/mol
Exact Mass422.09
IUPAC Name2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid
SMILESCCCC(C(=O)O)N1C(c2ccccc2Oc2ccc(Cl)cc2)CCO[P+]1=O
InChIInChI=1S/C20H21ClNO5P/c1-2-5-18(20(23)24)22-17(12-13-26-28(22)25)16-6-3-4-7-19(16)27-15-10-8-14(21)9-11-15/h3-4,6-11,17-18H,2,5,12-13H2,1H3/p+1
InChIKeyDXIAVCWUKYSKOX-UHFFFAOYSA-O
XLogP5.81
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid?
The IUPAC name of 2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid (CID 70024353) is 2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid.
What is the SMILES notation for 2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid?
The canonical SMILES for 2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid is CCCC(C(=O)O)N1C(c2ccccc2Oc2ccc(Cl)cc2)CCO[P+]1=O.
What is the InChIKey of 2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid?
The InChIKey is DXIAVCWUKYSKOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClNO5P/c1-2-5-18(20(23)24)22-17(12-13-26-28(22)25)16-6-3-4-7-19(16)27-15-10-8-14(21)9-11-15/h3-4,6-11,17-18H,2,5,12-13H2,1H3/p+1.
What are the key properties of 2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid?
2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid has a molecular weight of 422.83 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2-oxazaphosphinan-2-ium-3-yl]pentanoic acid is sourced from PubChem (CID 70024353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).