N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine

C20H26NO4P — CID 163455296

IUPACN-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine
SMILESCCOC(CCCNP1(=O)Oc2ccccc2-c2ccccc21)OCC
InChIInChI=1S/C20H26NO4P/c1-3-23-20(24-4-2)14-9-15-21-26(22)19-13-8-6-11-17(19)16-10-5-7-12-18(16)25-26/h5-8,10-13,20H,3-4,9,14-15H2,1-2H3,(H,21,22)
InChIKeyBJYAWBYHXUPHCI-UHFFFAOYSA-N
MW375.41 g/mol
LogP4.33
Rot. Bonds9

About N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine

N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine (PubChem CID 163455296) has the molecular formula C20H26NO4P and a molecular weight of 375.41 g/mol. Its IUPAC name is N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine.

Molecular Properties

Compound NameN-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine
PubChem CID163455296
Molecular FormulaC20H26NO4P
Molecular Weight375.41 g/mol
Exact Mass375.16
IUPAC NameN-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine
SMILESCCOC(CCCNP1(=O)Oc2ccccc2-c2ccccc21)OCC
InChIInChI=1S/C20H26NO4P/c1-3-23-20(24-4-2)14-9-15-21-26(22)19-13-8-6-11-17(19)16-10-5-7-12-18(16)25-26/h5-8,10-13,20H,3-4,9,14-15H2,1-2H3,(H,21,22)
InChIKeyBJYAWBYHXUPHCI-UHFFFAOYSA-N
XLogP4.33
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diamine;6-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)piperazin-1-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-oxo-N-prop-2-enylbenzo[c][2,1]benzoxaphosphinin-6-amine;6-oxo-N-(3-trimethoxysilylpropyl)benzo[c][2,1]benzoxaphosphinin-6-amine
CID 160875815
6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 130416777
triethoxy-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butyl]silane
CID 161173372
2-(1-ethoxyethyl)-1,3,2lambda5-benzodioxaphosphole 2-oxide
CID 13270396
2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 20662902
6-methylbenzo[c][2,1]benzoxaphosphinine 6-oxide;1,4-xylene
CID 158354295
methylamino 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
CID 123501357
5,5-diethoxypentyl(triphenyl)phosphanium
CID 156628237
3,3-diethoxy-N-(3-phenoxypropyl)propan-1-amine
CID 81094197
1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-3-(3-trimethoxysilylpropoxy)propan-2-ol
CID 101258265
methyl bis[3-[[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)-phenylmethyl]amino]propyl] phosphate
CID 177077133
6-ethoxy-3-methylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 90467370

Frequently Asked Questions

What is the IUPAC name of N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine?
The IUPAC name of N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine (CID 163455296) is N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine.
What is the SMILES notation for N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine?
The canonical SMILES for N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine is CCOC(CCCNP1(=O)Oc2ccccc2-c2ccccc21)OCC.
What is the InChIKey of N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine?
The InChIKey is BJYAWBYHXUPHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26NO4P/c1-3-23-20(24-4-2)14-9-15-21-26(22)19-13-8-6-11-17(19)16-10-5-7-12-18(16)25-26/h5-8,10-13,20H,3-4,9,14-15H2,1-2H3,(H,21,22).
What are the key properties of N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine?
N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine has a molecular weight of 375.41 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-diethoxybutyl)-6-oxobenzo[c][2,1]benzoxaphosphinin-6-amine is sourced from PubChem (CID 163455296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).