bis(2,4-dimethylphenyl)methyl dihydrogen phosphate

C17H21O4P — CID 69050397

IUPACbis(2,4-dimethylphenyl)methyl dihydrogen phosphate
SMILESCc1ccc(C(OP(=O)(O)O)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C17H21O4P/c1-11-5-7-15(13(3)9-11)17(21-22(18,19)20)16-8-6-12(2)10-14(16)4/h5-10,17H,1-4H3,(H2,18,19,20)
InChIKeyDHCDXXRDWVKSIP-UHFFFAOYSA-N
MW320.33 g/mol
LogP4.12
Rot. Bonds4

About bis(2,4-dimethylphenyl)methyl dihydrogen phosphate

bis(2,4-dimethylphenyl)methyl dihydrogen phosphate (PubChem CID 69050397) has the molecular formula C17H21O4P and a molecular weight of 320.33 g/mol. Its IUPAC name is bis(2,4-dimethylphenyl)methyl dihydrogen phosphate.

Molecular Properties

Compound Namebis(2,4-dimethylphenyl)methyl dihydrogen phosphate
PubChem CID69050397
Molecular FormulaC17H21O4P
Molecular Weight320.33 g/mol
Exact Mass320.12
IUPAC Namebis(2,4-dimethylphenyl)methyl dihydrogen phosphate
SMILESCc1ccc(C(OP(=O)(O)O)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C17H21O4P/c1-11-5-7-15(13(3)9-11)17(21-22(18,19)20)16-8-6-12(2)10-14(16)4/h5-10,17H,1-4H3,(H2,18,19,20)
InChIKeyDHCDXXRDWVKSIP-UHFFFAOYSA-N
XLogP4.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[2-(5-methyl-2-propan-2-ylphenyl)-2-phosphonooxyethyl]azanium
CID 18978191
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
1-(2,4-dimethylphenyl)-1-(methylamino)propan-2-one
CID 116955821
1-[3-(2,4-dimethylphenyl)butan-2-yl]-2,4-dimethylbenzene;ethane
CID 91220313
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
methyl 2-bromo-2-(2,4-dimethylphenyl)acetate
CID 23510843
5-methyl-2-propan-2-ylphenol;phosphoric acid
CID 67743419
[(2,4-dimethylphenyl)-(4-ethylanilino)methyl]phosphonic acid
CID 42948670
2-amino-2-(2,4-dimethylphenyl)-N-methylacetohydrazide
CID 116848899
2-(2,4-dimethylphenyl)-2-hydroxy-N,N-dimethylacetamide
CID 82126531
2,4-dimethyl-1-(1-nitrosoethyl)benzene
CID 91440985
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]hydroxylamine
CID 130067534

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethylphenyl)methyl dihydrogen phosphate?
The IUPAC name of bis(2,4-dimethylphenyl)methyl dihydrogen phosphate (CID 69050397) is bis(2,4-dimethylphenyl)methyl dihydrogen phosphate.
What is the SMILES notation for bis(2,4-dimethylphenyl)methyl dihydrogen phosphate?
The canonical SMILES for bis(2,4-dimethylphenyl)methyl dihydrogen phosphate is Cc1ccc(C(OP(=O)(O)O)c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of bis(2,4-dimethylphenyl)methyl dihydrogen phosphate?
The InChIKey is DHCDXXRDWVKSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O4P/c1-11-5-7-15(13(3)9-11)17(21-22(18,19)20)16-8-6-12(2)10-14(16)4/h5-10,17H,1-4H3,(H2,18,19,20).
What are the key properties of bis(2,4-dimethylphenyl)methyl dihydrogen phosphate?
bis(2,4-dimethylphenyl)methyl dihydrogen phosphate has a molecular weight of 320.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dimethylphenyl)methyl dihydrogen phosphate is sourced from PubChem (CID 69050397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).