[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid

C20H27O5P — CID 15942131

IUPAC[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCCC(C)c1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O
InChIInChI=1S/C20H27O5P/c1-5-13(2)19-11-16(6-7-20(19)21)10-18-14(3)8-17(9-15(18)4)25-12-26(22,23)24/h6-9,11,13,21H,5,10,12H2,1-4H3,(H2,22,23,24)
InChIKeyZCRZEYDIVWIVCV-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.63
Rot. Bonds7

About [4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid

[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 15942131) has the molecular formula C20H27O5P and a molecular weight of 378.41 g/mol. Its IUPAC name is [4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID15942131
Molecular FormulaC20H27O5P
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCCC(C)c1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O
InChIInChI=1S/C20H27O5P/c1-5-13(2)19-11-16(6-7-20(19)21)10-18-14(3)8-17(9-15(18)4)25-12-26(22,23)24/h6-9,11,13,21H,5,10,12H2,1-4H3,(H2,22,23,24)
InChIKeyZCRZEYDIVWIVCV-UHFFFAOYSA-N
XLogP4.63
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 ≤ 54.63
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-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (CID 15942131) is [4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is CCC(C)c1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O.
What is the InChIKey of [4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is ZCRZEYDIVWIVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27O5P/c1-5-13(2)19-11-16(6-7-20(19)21)10-18-14(3)8-17(9-15(18)4)25-12-26(22,23)24/h6-9,11,13,21H,5,10,12H2,1-4H3,(H2,22,23,24).
What are the key properties of [4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
[4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 378.41 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-butan-2-yl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 15942131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).