2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide

C17H20NO3P — CID 141046852

IUPAC2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide
SMILESO=P1(c2ccc(Oc3ccccc3)cc2)NCCCCCO1
InChIInChI=1S/C17H20NO3P/c19-22(18-13-5-2-6-14-20-22)17-11-9-16(10-12-17)21-15-7-3-1-4-8-15/h1,3-4,7-12H,2,5-6,13-14H2,(H,18,19)
InChIKeyPSAUSBYFPMDKNF-UHFFFAOYSA-N
MW317.32 g/mol
LogP4.09
Rot. Bonds3

About 2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide

2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide (PubChem CID 141046852) has the molecular formula C17H20NO3P and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide
PubChem CID141046852
Molecular FormulaC17H20NO3P
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide
SMILESO=P1(c2ccc(Oc3ccccc3)cc2)NCCCCCO1
InChIInChI=1S/C17H20NO3P/c19-22(18-13-5-2-6-14-20-22)17-11-9-16(10-12-17)21-15-7-3-1-4-8-15/h1,3-4,7-12H,2,5-6,13-14H2,(H,18,19)
InChIKeyPSAUSBYFPMDKNF-UHFFFAOYSA-N
XLogP4.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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iron;phenoxybenzene
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potassium phenoxybenzene
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2-[2-oxo-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]-1,3,2λ5-oxazaphosphepan-3-yl]acetic acid
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15,15-diphenoxy-5,9,13-trioxa-1,7,14,16-tetraza-6λ5,8λ5,15λ5-triphosphadispiro[5.1.58.36]hexadeca-6,8(14),15-triene
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2-ethyl-4-phenoxybenzoic acid;tungsten
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CID 13382331

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide?
The IUPAC name of 2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide (CID 141046852) is 2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide.
What is the SMILES notation for 2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide?
The canonical SMILES for 2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide is O=P1(c2ccc(Oc3ccccc3)cc2)NCCCCCO1.
What is the InChIKey of 2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide?
The InChIKey is PSAUSBYFPMDKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO3P/c19-22(18-13-5-2-6-14-20-22)17-11-9-16(10-12-17)21-15-7-3-1-4-8-15/h1,3-4,7-12H,2,5-6,13-14H2,(H,18,19).
What are the key properties of 2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide?
2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide has a molecular weight of 317.32 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-1,3,2λ5-oxazaphosphocane 2-oxide is sourced from PubChem (CID 141046852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).