2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane

C16H25BClO6P — CID 23412667

IUPAC2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCCOP(=O)(OCC)C(OB1OCC(C)(C)CO1)c1ccccc1Cl
InChIInChI=1S/C16H25BClO6P/c1-5-22-25(19,23-6-2)15(13-9-7-8-10-14(13)18)24-17-20-11-16(3,4)12-21-17/h7-10,15H,5-6,11-12H2,1-4H3
InChIKeyXCKVSHNAFNVWAM-UHFFFAOYSA-N
MW390.61 g/mol
LogP4.68
Rot. Bonds8

About 2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane

2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane (PubChem CID 23412667) has the molecular formula C16H25BClO6P and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane
PubChem CID23412667
Molecular FormulaC16H25BClO6P
Molecular Weight390.61 g/mol
Exact Mass390.12
IUPAC Name2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane
SMILESCCOP(=O)(OCC)C(OB1OCC(C)(C)CO1)c1ccccc1Cl
InChIInChI=1S/C16H25BClO6P/c1-5-22-25(19,23-6-2)15(13-9-7-8-10-14(13)18)24-17-20-11-16(3,4)12-21-17/h7-10,15H,5-6,11-12H2,1-4H3
InChIKeyXCKVSHNAFNVWAM-UHFFFAOYSA-N
XLogP4.68
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[diethoxyphosphoryl(furan-2-yl)methoxy]-5,5-dimethyl-1,3,2-dioxarsinane
CID 23412694
2,4,5-trichloro-N-[diethoxyphosphoryl(phenyl)methyl]aniline
CID 132583108
1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene
CID 54219475
[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-ethoxyphosphinic acid
CID 143329141
(R)-(2-chloro-6-methylphenyl)-diethoxyphosphorylmethanamine
CID 171192309
[diethoxyphosphoryl-(2-hydroxyphenyl)methyl] carbamate
CID 4986218
(R)-(5-bromo-2-chlorophenyl)-diethoxyphosphorylmethanamine
CID 171192167
3-chloro-N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]aniline
CID 21210989
2-[(1E)-1-[(2-chlorophenyl)-diethoxyphosphorylmethyl]imino-2-methylpropan-2-yl]propanedinitrile
CID 11326910
[(R)-(2,4-dichlorophenyl)-diethoxyphosphorylmethyl] carbamate
CID 2317807
1-chloro-2-(1-ethoxyethyl)benzene
CID 53420297
3-[(2-chlorophenyl)-[(2-chlorophenyl)-(3-ethyloxetan-3-yl)methoxy]methyl]-3-ethyloxetane
CID 141433719

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane?
The IUPAC name of 2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane (CID 23412667) is 2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane?
The canonical SMILES for 2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane is CCOP(=O)(OCC)C(OB1OCC(C)(C)CO1)c1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane?
The InChIKey is XCKVSHNAFNVWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BClO6P/c1-5-22-25(19,23-6-2)15(13-9-7-8-10-14(13)18)24-17-20-11-16(3,4)12-21-17/h7-10,15H,5-6,11-12H2,1-4H3.
What are the key properties of 2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane?
2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane has a molecular weight of 390.61 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)-diethoxyphosphorylmethoxy]-5,5-dimethyl-1,3,2-dioxaborinane is sourced from PubChem (CID 23412667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).