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

C23H23O6P — CID 15942271

IUPAC[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C23H23O6P/c1-15-10-19(29-14-30(26,27)28)11-16(2)20(15)12-17-8-9-22(24)21(13-17)23(25)18-6-4-3-5-7-18/h3-11,13,24H,12,14H2,1-2H3,(H2,26,27,28)
InChIKeyWXHXQSMDJLKTLD-UHFFFAOYSA-N
MW426.41 g/mol
LogP4.34
Rot. Bonds7

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

[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (PubChem CID 15942271) has the molecular formula C23H23O6P and a molecular weight of 426.41 g/mol. Its IUPAC name is [4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.

Molecular Properties

Compound Name[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
PubChem CID15942271
Molecular FormulaC23H23O6P
Molecular Weight426.41 g/mol
Exact Mass426.12
IUPAC Name[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
SMILESCc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C23H23O6P/c1-15-10-19(29-14-30(26,27)28)11-16(2)20(15)12-17-8-9-22(24)21(13-17)23(25)18-6-4-3-5-7-18/h3-11,13,24H,12,14H2,1-2H3,(H2,26,27,28)
InChIKeyWXHXQSMDJLKTLD-UHFFFAOYSA-N
XLogP4.34
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 54.34
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

[5-[[4-[[dihydroxy(methylidene)-λ5-phosphanyl]methoxy]-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]-phenylmethanone
CID 129060862
[4-[(4-hydroxy-3-methylphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 25150124
[4-[[3-(dimethylamino)-4-hydroxyphenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid;hydrobromide
CID 162316368
[4-[[3-(4-fluorobenzoyl)-4-hydroxyphenyl]methyl]-3,5-dimethylphenyl]peroxy-pentan-3-ylphosphinic acid
CID 91120000
(5-ethyl-2-hydroxyphenyl)-phenylmethanone
CID 13149653
4-[[4-(dichlorophosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-propan-2-ylphenol
CID 162464815
[4-[[3-amino-4-(methoxymethoxy)phenyl]methyl]-3,5-dimethylphenoxy]methylphosphonic acid
CID 68534294
2-(3-benzoyl-4-hydroxyphenyl)acetic acid
CID 91883998
2-benzyl-4-[[2,6-dimethyl-4-(phosphonatomethoxy)phenyl]methyl]phenol;[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl-methylphosphinate
CID 159636615
2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid
CID 162661242
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 90747684
N-[5-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-hydroxyphenyl]methanesulfonamide
CID 91269347

Frequently Asked Questions

What is the IUPAC name of [4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The IUPAC name of [4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid (CID 15942271) is [4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid.
What is the SMILES notation for [4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The canonical SMILES for [4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(=O)c2ccccc2)c1.
What is the InChIKey of [4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
The InChIKey is WXHXQSMDJLKTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O6P/c1-15-10-19(29-14-30(26,27)28)11-16(2)20(15)12-17-8-9-22(24)21(13-17)23(25)18-6-4-3-5-7-18/h3-11,13,24H,12,14H2,1-2H3,(H2,26,27,28).
What are the key properties of [4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid?
[4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid has a molecular weight of 426.41 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-benzoyl-4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]methylphosphonic acid is sourced from PubChem (CID 15942271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).