[4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid

C18H23O5P — CID 25149503

IUPAC[4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCCc1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O
InChIInChI=1S/C18H23O5P/c1-4-15-9-14(5-6-18(15)19)10-17-12(2)7-16(8-13(17)3)23-11-24(20,21)22/h5-9,19H,4,10-11H2,1-3H3,(H2,20,21,22)
InChIKeyWSVRWYNJPONDQC-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.68
Rot. Bonds6

About [4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid

[4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 25149503) has the molecular formula C18H23O5P and a molecular weight of 350.35 g/mol. Its IUPAC name is [4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID25149503
Molecular FormulaC18H23O5P
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Name[4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCCc1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O
InChIInChI=1S/C18H23O5P/c1-4-15-9-14(5-6-18(15)19)10-17-12(2)7-16(8-13(17)3)23-11-24(20,21)22/h5-9,19H,4,10-11H2,1-3H3,(H2,20,21,22)
InChIKeyWSVRWYNJPONDQC-UHFFFAOYSA-N
XLogP3.68
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (CID 25149503) is [4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is CCc1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O.
What is the InChIKey of [4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is WSVRWYNJPONDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23O5P/c1-4-15-9-14(5-6-18(15)19)10-17-12(2)7-16(8-13(17)3)23-11-24(20,21)22/h5-9,19H,4,10-11H2,1-3H3,(H2,20,21,22).
What are the key properties of [4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
[4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 350.35 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-ethyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 25149503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).