(3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate

C26H31O7P — CID 21401919

IUPAC(3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate
SMILESCOc1cc(OC)c(CCCc2ccc(OP(=O)(O)Oc3cc(C)cc(C)c3)cc2)c(OC)c1
InChIInChI=1S/C26H31O7P/c1-18-13-19(2)15-23(14-18)33-34(27,28)32-21-11-9-20(10-12-21)7-6-8-24-25(30-4)16-22(29-3)17-26(24)31-5/h9-17H,6-8H2,1-5H3,(H,27,28)
InChIKeyBZZOOFWGXQHXNW-UHFFFAOYSA-N
MW486.50 g/mol
LogP6.06
Rot. Bonds11

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

(3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate (PubChem CID 21401919) has the molecular formula C26H31O7P and a molecular weight of 486.50 g/mol. Its IUPAC name is (3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate
PubChem CID21401919
Molecular FormulaC26H31O7P
Molecular Weight486.50 g/mol
Exact Mass486.18
IUPAC Name(3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate
SMILESCOc1cc(OC)c(CCCc2ccc(OP(=O)(O)Oc3cc(C)cc(C)c3)cc2)c(OC)c1
InChIInChI=1S/C26H31O7P/c1-18-13-19(2)15-23(14-18)33-34(27,28)32-21-11-9-20(10-12-21)7-6-8-24-25(30-4)16-22(29-3)17-26(24)31-5/h9-17H,6-8H2,1-5H3,(H,27,28)
InChIKeyBZZOOFWGXQHXNW-UHFFFAOYSA-N
XLogP6.06
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-dimethylphenyl) (4-ethylphenyl) hydrogen phosphate
CID 174775816
[4-[4-[4-[(3,5-dimethylphenoxy)-hydroxyphosphoryl]oxyphenyl]butanoyl]-3-propanoyloxyphenyl] propanoate
CID 21410738
[4-[2-oxo-2-(2,4,6-trimethoxyphenyl)ethyl]phenyl] phenyl hydrogen phosphate
CID 21410784
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate
CID 21402062
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
1-[2-hydroxy-4,6-dimethoxy-3-[3-(4-methylphenyl)propyl]phenyl]ethanone
CID 174724954
bis[4-[3-(2,4-dimethoxyphenyl)propanoyl]-3-methoxyphenyl] hydrogen phosphate
CID 21436861
[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87759641
N-methyl-5-(2,4,6-trimethoxyphenyl)pentan-1-amine
CID 65300910
methyl [4-(3-oxobutyl)phenyl] hydrogen phosphate
CID 90377055
N'-[2-(3,5-dimethylphenoxy)acetyl]-2-(4-methoxyphenyl)acetohydrazide
CID 909252

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate?
The IUPAC name of (3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate (CID 21401919) is (3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate.
What is the SMILES notation for (3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate?
The canonical SMILES for (3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate is COc1cc(OC)c(CCCc2ccc(OP(=O)(O)Oc3cc(C)cc(C)c3)cc2)c(OC)c1.
What is the InChIKey of (3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate?
The InChIKey is BZZOOFWGXQHXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O7P/c1-18-13-19(2)15-23(14-18)33-34(27,28)32-21-11-9-20(10-12-21)7-6-8-24-25(30-4)16-22(29-3)17-26(24)31-5/h9-17H,6-8H2,1-5H3,(H,27,28).
What are the key properties of (3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate?
(3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate has a molecular weight of 486.50 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) [4-[3-(2,4,6-trimethoxyphenyl)propyl]phenyl] hydrogen phosphate is sourced from PubChem (CID 21401919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).