2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid)

C20H28F6NO9P — CID 87965636

IUPAC2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCCOc1ccc(CCC2(N)COP(=O)(O)OC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26NO5P.2C2HF3O2/c1-2-3-4-11-20-15-7-5-14(6-8-15)9-10-16(17)12-21-23(18,19)22-13-16;2*3-2(4,5)1(6)7/h5-8H,2-4,9-13,17H2,1H3,(H,18,19);2*(H,6,7)
InChIKeyPKFNFRVNITWWOG-UHFFFAOYSA-N
MW571.40 g/mol
LogP4.30
Rot. Bonds8

About 2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid)

2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87965636) has the molecular formula C20H28F6NO9P and a molecular weight of 571.40 g/mol. Its IUPAC name is 2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87965636
Molecular FormulaC20H28F6NO9P
Molecular Weight571.40 g/mol
Exact Mass571.14
IUPAC Name2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCCOc1ccc(CCC2(N)COP(=O)(O)OC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26NO5P.2C2HF3O2/c1-2-3-4-11-20-15-7-5-14(6-8-15)9-10-16(17)12-21-23(18,19)22-13-16;2*3-2(4,5)1(6)7/h5-8H,2-4,9-13,17H2,1H3,(H,18,19);2*(H,6,7)
InChIKeyPKFNFRVNITWWOG-UHFFFAOYSA-N
XLogP4.30
TPSA165.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.40
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine
CID 11567503
4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide
CID 172845612
[3-[2-(4-heptoxyphenyl)ethyl]-2-oxooxolan-3-yl]carbamic acid
CID 10690086
4-(4-pentoxyphenyl)butan-2-one
CID 19885189
(4R)-4-amino-6-(4-heptoxyphenyl)-4-methylhexanoic acid
CID 11772019
4-methyl-4-[2-(4-nonoxyphenyl)ethyl]-1,3-oxazolidin-2-one
CID 22618854
2-ethoxycarbonyl-4-(4-heptoxyphenyl)-2-methylbutanoic acid
CID 10690152
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
4,4-dimethyl-1-(4-pentoxyphenyl)pentan-3-one
CID 82184881
2-fluoro-3-(4-pentoxyphenyl)propanoic acid
CID 81358817
2-[2-(4-heptoxyphenyl)ethyl]propanedioic acid
CID 22618800
1-hexoxy-4-pentylbenzene
CID 54277450

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid) (CID 87965636) is 2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid) is CCCCCOc1ccc(CCC2(N)COP(=O)(O)OC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PKFNFRVNITWWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26NO5P.2C2HF3O2/c1-2-3-4-11-20-15-7-5-14(6-8-15)9-10-16(17)12-21-23(18,19)22-13-16;2*3-2(4,5)1(6)7/h5-8H,2-4,9-13,17H2,1H3,(H,18,19);2*(H,6,7).
What are the key properties of 2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid)?
2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 571.40 g/mol, XLogP of 4.30, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87965636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).