5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine

C20H34NO5P — CID 11567503

IUPAC5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine
SMILESCCCCCCCOc1ccc(CCCCC2(N)COP(=O)(O)OC2)cc1
InChIInChI=1S/C20H34NO5P/c1-2-3-4-5-8-15-24-19-12-10-18(11-13-19)9-6-7-14-20(21)16-25-27(22,23)26-17-20/h10-13H,2-9,14-17,21H2,1H3,(H,22,23)
InChIKeyZRXHCOWQMWSIQX-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.59
Rot. Bonds12

About 5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine

5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine (PubChem CID 11567503) has the molecular formula C20H34NO5P and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine.

Molecular Properties

Compound Name5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine
PubChem CID11567503
Molecular FormulaC20H34NO5P
Molecular Weight399.47 g/mol
Exact Mass399.22
IUPAC Name5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine
SMILESCCCCCCCOc1ccc(CCCCC2(N)COP(=O)(O)OC2)cc1
InChIInChI=1S/C20H34NO5P/c1-2-3-4-5-8-15-24-19-12-10-18(11-13-19)9-6-7-14-20(21)16-25-27(22,23)26-17-20/h10-13H,2-9,14-17,21H2,1H3,(H,22,23)
InChIKeyZRXHCOWQMWSIQX-UHFFFAOYSA-N
XLogP4.59
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-hydroxy-2-oxo-5-[2-(4-pentoxyphenyl)ethyl]-1,3,2λ5-dioxaphosphinan-5-amine;bis(2,2,2-trifluoroacetic acid)
CID 87965636
1-hexoxy-4-pentylbenzene
CID 54277450
4-(4-heptylphenoxy)butan-1-amine
CID 164576429
6-(4-hexylphenoxy)hexyl 2-methylbutanoate
CID 59705797
(4-decylphenyl) heptyl carbonate
CID 118690290
(4-pentylphenyl)-[4-[7-[4-[(4-pentylphenyl)diazenyl]phenoxy]heptoxy]phenyl]diazene
CID 101048948
3-(4-hexadecoxyphenyl)propan-1-amine
CID 170867453
1-hexyl-4-(6-phenylhexoxy)benzene
CID 91256527
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
4-hexyl-2-hydroxy-4-(5-phenoxypentoxy)-1,3,2λ5-dioxaphospholane 2-oxide
CID 172845612
1-nonoxy-4-propylbenzene
CID 118632119
butyl (4-decylphenyl) carbonate
CID 118690266

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine?
The IUPAC name of 5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine (CID 11567503) is 5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine.
What is the SMILES notation for 5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine?
The canonical SMILES for 5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine is CCCCCCCOc1ccc(CCCCC2(N)COP(=O)(O)OC2)cc1.
What is the InChIKey of 5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine?
The InChIKey is ZRXHCOWQMWSIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34NO5P/c1-2-3-4-5-8-15-24-19-12-10-18(11-13-19)9-6-7-14-20(21)16-25-27(22,23)26-17-20/h10-13H,2-9,14-17,21H2,1H3,(H,22,23).
What are the key properties of 5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine?
5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine has a molecular weight of 399.47 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-heptoxyphenyl)butyl]-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-amine is sourced from PubChem (CID 11567503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).