1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide

C19H18IO3P — CID 87847595

IUPAC1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide
SMILESCc1ccccc1P(=O)(Oc1ccccc1)Oc1ccccc1.I
InChIInChI=1S/C19H17O3P.HI/c1-16-10-8-9-15-19(16)23(20,21-17-11-4-2-5-12-17)22-18-13-6-3-7-14-18;/h2-15H,1H3;1H
InChIKeyXZFBKBOBRVJLRM-UHFFFAOYSA-N
MW452.23 g/mol
LogP5.59
Rot. Bonds5

About 1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide

1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide (PubChem CID 87847595) has the molecular formula C19H18IO3P and a molecular weight of 452.23 g/mol. Its IUPAC name is 1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide.

Molecular Properties

Compound Name1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide
PubChem CID87847595
Molecular FormulaC19H18IO3P
Molecular Weight452.23 g/mol
Exact Mass452.00
IUPAC Name1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide
SMILESCc1ccccc1P(=O)(Oc1ccccc1)Oc1ccccc1.I
InChIInChI=1S/C19H17O3P.HI/c1-16-10-8-9-15-19(16)23(20,21-17-11-4-2-5-12-17)22-18-13-6-3-7-14-18;/h2-15H,1H3;1H
InChIKeyXZFBKBOBRVJLRM-UHFFFAOYSA-N
XLogP5.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.23
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[phenoxy(phenyl)phosphoryl]benzene
CID 628026
tetramethyl-[(2-methylphenyl)-(tetramethyl-λ5-phosphanyl)oxyphosphoryl]oxy-λ5-phosphane
CID 141035011
bis(2-methylphenyl) phenyl phosphate
CID 14618640
[methyl(diphenoxy)-λ5-phosphanylidene]azanide;yttrium
CID 58152781
1-dibutoxyphosphoryl-2-methylbenzene
CID 12828370
[ethoxy(phenyl)phosphoryl]oxybenzene
CID 12735424
triphenyl phosphate;hydrate
CID 66881958
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
CID 175331630
(3,4-dimethylphenoxy)-(2-methylphenyl)phosphinic acid
CID 87625044
1-dicyclohexyloxyphosphoryl-2-methylbenzene
CID 87590965
[hydroxy(phenoxy)phosphoryl]oxidanium
CID 102269872

Frequently Asked Questions

What is the IUPAC name of 1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide?
The IUPAC name of 1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide (CID 87847595) is 1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide.
What is the SMILES notation for 1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide?
The canonical SMILES for 1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide is Cc1ccccc1P(=O)(Oc1ccccc1)Oc1ccccc1.I.
What is the InChIKey of 1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide?
The InChIKey is XZFBKBOBRVJLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17O3P.HI/c1-16-10-8-9-15-19(16)23(20,21-17-11-4-2-5-12-17)22-18-13-6-3-7-14-18;/h2-15H,1H3;1H.
What are the key properties of 1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide?
1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide has a molecular weight of 452.23 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diphenoxyphosphoryl-2-methylbenzene;hydroiodide is sourced from PubChem (CID 87847595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).