[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid

C17H21O5P — CID 25150124

IUPAC[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O
InChIInChI=1S/C17H21O5P/c1-11-7-15(22-10-23(19,20)21)8-12(2)16(11)9-14-4-5-17(18)13(3)6-14/h4-8,18H,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyOYZZBRHSILKBDZ-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.42
Rot. Bonds5

About [4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid

[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 25150124) has the molecular formula C17H21O5P and a molecular weight of 336.32 g/mol. Its IUPAC name is [4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID25150124
Molecular FormulaC17H21O5P
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Name[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O
InChIInChI=1S/C17H21O5P/c1-11-7-15(22-10-23(19,20)21)8-12(2)16(11)9-14-4-5-17(18)13(3)6-14/h4-8,18H,9-10H2,1-3H3,(H2,19,20,21)
InChIKeyOYZZBRHSILKBDZ-UHFFFAOYSA-N
XLogP3.42
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
CID 162316368
[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 15942271
ethane;[4-[(4-fluoro-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340369
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
[4-[[3-[3-(1,1-difluoroethyl)phenoxy]-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 143340260
[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 68534294
[3,5-dimethyl-4-[[3-propan-2-yl-4-tri(propan-2-yl)silyloxyphenyl]methyl]phenoxy]methylphosphonic acid
CID 68814131
[5-[[4-[[dihydroxy(methylidene)-λ5-phosphanyl]methoxy]-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]-phenylmethanone
CID 129060862
[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenyl] dihydrogen phosphate
CID 67041718
N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide
CID 91269347
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 90747684
[4-[[4-(methanesulfonamido)-3-methyl-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 139430524

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (CID 25150124) is [4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is Cc1cc(Cc2c(C)cc(OCP(=O)(O)O)cc2C)ccc1O.
What is the InChIKey of [4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is OYZZBRHSILKBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21O5P/c1-11-7-15(22-10-23(19,20)21)8-12(2)16(11)9-14-4-5-17(18)13(3)6-14/h4-8,18H,9-10H2,1-3H3,(H2,19,20,21).
What are the key properties of [4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 336.32 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 25150124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).