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

C25H29O5P — CID 158655714

IUPAC[4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate
SMILESCOc1c(C)cc(CCc2cc(C)c(OP(=O)(O)Oc3ccccc3)c(C)c2)cc1C
InChIInChI=1S/C25H29O5P/c1-17-13-21(14-18(2)24(17)28-5)11-12-22-15-19(3)25(20(4)16-22)30-31(26,27)29-23-9-7-6-8-10-23/h6-10,13-16H,11-12H2,1-5H3,(H,26,27)
InChIKeyGRHFKOWIQXXRJO-UHFFFAOYSA-N
MW440.48 g/mol
LogP6.27
Rot. Bonds8

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

[4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate (PubChem CID 158655714) has the molecular formula C25H29O5P and a molecular weight of 440.48 g/mol. Its IUPAC name is [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate.

Molecular Properties

Compound Name[4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate
PubChem CID158655714
Molecular FormulaC25H29O5P
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name[4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate
SMILESCOc1c(C)cc(CCc2cc(C)c(OP(=O)(O)Oc3ccccc3)c(C)c2)cc1C
InChIInChI=1S/C25H29O5P/c1-17-13-21(14-18(2)24(17)28-5)11-12-22-15-19(3)25(20(4)16-22)30-31(26,27)29-23-9-7-6-8-10-23/h6-10,13-16H,11-12H2,1-5H3,(H,26,27)
InChIKeyGRHFKOWIQXXRJO-UHFFFAOYSA-N
XLogP6.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 56.27
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 [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate?
The IUPAC name of [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate (CID 158655714) is [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate.
What is the SMILES notation for [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate?
The canonical SMILES for [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate is COc1c(C)cc(CCc2cc(C)c(OP(=O)(O)Oc3ccccc3)c(C)c2)cc1C.
What is the InChIKey of [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate?
The InChIKey is GRHFKOWIQXXRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29O5P/c1-17-13-21(14-18(2)24(17)28-5)11-12-22-15-19(3)25(20(4)16-22)30-31(26,27)29-23-9-7-6-8-10-23/h6-10,13-16H,11-12H2,1-5H3,(H,26,27).
What are the key properties of [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate?
[4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate has a molecular weight of 440.48 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2,6-dimethylphenyl] phenyl hydrogen phosphate is sourced from PubChem (CID 158655714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).