2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid

C20H27O5P — CID 25150127

IUPAC2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid
SMILESCc1cc(OCCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C20H27O5P/c1-13(2)18-11-16(5-6-20(18)21)12-19-14(3)9-17(10-15(19)4)25-7-8-26(22,23)24/h5-6,9-11,13,21H,7-8,12H2,1-4H3,(H2,22,23,24)
InChIKeyGZPZKAZISNKHLE-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.28
Rot. Bonds7

About 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid

2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid (PubChem CID 25150127) has the molecular formula C20H27O5P and a molecular weight of 378.41 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid
PubChem CID25150127
Molecular FormulaC20H27O5P
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid
SMILESCc1cc(OCCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C20H27O5P/c1-13(2)18-11-16(5-6-20(18)21)12-19-14(3)9-17(10-15(19)4)25-7-8-26(22,23)24/h5-6,9-11,13,21H,7-8,12H2,1-4H3,(H2,22,23,24)
InChIKeyGZPZKAZISNKHLE-UHFFFAOYSA-N
XLogP4.28
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.28
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 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid?
The IUPAC name of 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid (CID 25150127) is 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid?
The canonical SMILES for 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid is Cc1cc(OCCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid?
The InChIKey is GZPZKAZISNKHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O5P/c1-13(2)18-11-16(5-6-20(18)21)12-19-14(3)9-17(10-15(19)4)25-7-8-26(22,23)24/h5-6,9-11,13,21H,7-8,12H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid?
2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid has a molecular weight of 378.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]ethylphosphonic acid is sourced from PubChem (CID 25150127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).