2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole

C16H18O7P2 — CID 23280611

IUPAC2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole
SMILESCOc1ccc(C(OP2Oc3ccccc3O2)P(=O)(OC)OC)cc1
InChIInChI=1S/C16H18O7P2/c1-18-13-10-8-12(9-11-13)16(25(17,19-2)20-3)23-24-21-14-6-4-5-7-15(14)22-24/h4-11,16H,1-3H3
InChIKeyXGTPHNLJRPBPIL-UHFFFAOYSA-N
MW384.26 g/mol
LogP4.89
Rot. Bonds7

About 2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole

2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole (PubChem CID 23280611) has the molecular formula C16H18O7P2 and a molecular weight of 384.26 g/mol. Its IUPAC name is 2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole.

Molecular Properties

Compound Name2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole
PubChem CID23280611
Molecular FormulaC16H18O7P2
Molecular Weight384.26 g/mol
Exact Mass384.05
IUPAC Name2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole
SMILESCOc1ccc(C(OP2Oc3ccccc3O2)P(=O)(OC)OC)cc1
InChIInChI=1S/C16H18O7P2/c1-18-13-10-8-12(9-11-13)16(25(17,19-2)20-3)23-24-21-14-6-4-5-7-15(14)22-24/h4-11,16H,1-3H3
InChIKeyXGTPHNLJRPBPIL-UHFFFAOYSA-N
XLogP4.89
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[dimethoxyphosphoryl-(4-methoxyphenyl)methyl] dihydrogen phosphate
CID 91135841
N-[dimethoxyphosphoryl-(4-methoxyphenyl)methyl]aniline
CID 3558398
(1S)-N-diphenylphosphoryl-1-(4-methoxyphenyl)propan-1-amine
CID 101087200
[dimethoxyphosphoryl(phenyl)methyl] acetate
CID 10923196
(1S,3S)-3-N-diphenylphosphoryl-1-(4-methoxyphenyl)-4-phenylbutane-1,3-diamine
CID 100962675
1-[di(propan-2-yloxy)phosphoryl-(4-methoxyphenyl)methyl]-2-methylbenzene
CID 102231341
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
1-[chloro(diphenylphosphoryl)methyl]-4-methoxybenzene
CID 11002796
1-[(1R)-1-diphenylphosphoryloxyethyl]-4-methoxybenzene
CID 102079246
anisole;[methoxy(methyl)phosphoryl]oxymethane
CID 175280701
[(R)-(4-methoxyphenyl)-phosphonomethyl]-[(1S)-1-phenylethyl]azanium
CID 91935310
[(S)-(4-chlorophenyl)-dimethoxyphosphorylmethyl] dimethyl phosphate
CID 76958127

Frequently Asked Questions

What is the IUPAC name of 2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole?
The IUPAC name of 2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole (CID 23280611) is 2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole.
What is the SMILES notation for 2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole?
The canonical SMILES for 2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole is COc1ccc(C(OP2Oc3ccccc3O2)P(=O)(OC)OC)cc1.
What is the InChIKey of 2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole?
The InChIKey is XGTPHNLJRPBPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7P2/c1-18-13-10-8-12(9-11-13)16(25(17,19-2)20-3)23-24-21-14-6-4-5-7-15(14)22-24/h4-11,16H,1-3H3.
What are the key properties of 2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole?
2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole has a molecular weight of 384.26 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethoxyphosphoryl-(4-methoxyphenyl)methoxy]-1,3,2-benzodioxaphosphole is sourced from PubChem (CID 23280611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).