[4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid

C19H23O6P — CID 141114227

IUPAC[4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1C(=O)c1ccc(O)cc1C(C)C
InChIInChI=1S/C19H23O6P/c1-11(2)17-9-14(20)5-6-16(17)19(21)18-12(3)7-15(8-13(18)4)25-10-26(22,23)24/h5-9,11,20H,10H2,1-4H3,(H2,22,23,24)
InChIKeyCRYMHVAZMVQFMX-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.88
Rot. Bonds6

About [4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid

[4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 141114227) has the molecular formula C19H23O6P and a molecular weight of 378.36 g/mol. Its IUPAC name is [4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID141114227
Molecular FormulaC19H23O6P
Molecular Weight378.36 g/mol
Exact Mass378.12
IUPAC Name[4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1C(=O)c1ccc(O)cc1C(C)C
InChIInChI=1S/C19H23O6P/c1-11(2)17-9-14(20)5-6-16(17)19(21)18-12(3)7-15(8-13(18)4)25-10-26(22,23)24/h5-9,11,20H,10H2,1-4H3,(H2,22,23,24)
InChIKeyCRYMHVAZMVQFMX-UHFFFAOYSA-N
XLogP3.88
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3,5-dichloro-4-(4-hydroxy-2-propan-2-ylphenoxy)phenoxy]methylphosphonic acid
CID 141114258
1,2-bis(4-hydroxy-2-propan-2-ylphenyl)ethane-1,2-dione
CID 21279175
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 139430524
[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 15942271
CID 88964611
CID 88964611
[2-hydroxy-5-(4-hydroxy-2-propan-2-ylbenzoyl)-3,4-dimethylphenyl]-(4-phenoxyphenyl)methanone
CID 143192242
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
bis(4-methoxy-2-propan-2-ylphenyl)methanone
CID 139968368
[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
CID 162316368

Frequently Asked Questions

What is the IUPAC name of [4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid (CID 141114227) is [4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid is Cc1cc(OCP(=O)(O)O)cc(C)c1C(=O)c1ccc(O)cc1C(C)C.
What is the InChIKey of [4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is CRYMHVAZMVQFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23O6P/c1-11(2)17-9-14(20)5-6-16(17)19(21)18-12(3)7-15(8-13(18)4)25-10-26(22,23)24/h5-9,11,20H,10H2,1-4H3,(H2,22,23,24).
What are the key properties of [4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid?
[4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 378.36 g/mol, XLogP of 3.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hydroxy-2-propan-2-ylbenzoyl)-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 141114227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).