ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate

C21H29O5P — CID 21401976

IUPACethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate
SMILESCCOP(=O)(O)Oc1c(C)cc(CCc2cc(C)c(OC)c(C)c2)cc1C
InChIInChI=1S/C21H29O5P/c1-7-25-27(22,23)26-21-16(4)12-19(13-17(21)5)9-8-18-10-14(2)20(24-6)15(3)11-18/h10-13H,7-9H2,1-6H3,(H,22,23)
InChIKeyIKAPDZHQGPANOM-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.23
Rot. Bonds8

About ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate

ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate (PubChem CID 21401976) has the molecular formula C21H29O5P and a molecular weight of 392.43 g/mol. Its IUPAC name is ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate.

Molecular Properties

Compound Nameethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate
PubChem CID21401976
Molecular FormulaC21H29O5P
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Nameethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate
SMILESCCOP(=O)(O)Oc1c(C)cc(CCc2cc(C)c(OC)c(C)c2)cc1C
InChIInChI=1S/C21H29O5P/c1-7-25-27(22,23)26-21-16(4)12-19(13-17(21)5)9-8-18-10-14(2)20(24-6)15(3)11-18/h10-13H,7-9H2,1-6H3,(H,22,23)
InChIKeyIKAPDZHQGPANOM-UHFFFAOYSA-N
XLogP5.23
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate?
The IUPAC name of ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate (CID 21401976) is ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate.
What is the SMILES notation for ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate?
The canonical SMILES for ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate is CCOP(=O)(O)Oc1c(C)cc(CCc2cc(C)c(OC)c(C)c2)cc1C.
What is the InChIKey of ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate?
The InChIKey is IKAPDZHQGPANOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O5P/c1-7-25-27(22,23)26-21-16(4)12-19(13-17(21)5)9-8-18-10-14(2)20(24-6)15(3)11-18/h10-13H,7-9H2,1-6H3,(H,22,23).
What are the key properties of ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate?
ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate has a molecular weight of 392.43 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] hydrogen phosphate is sourced from PubChem (CID 21401976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).