2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid

C25H26Cl2FO5P — CID 68529551

IUPAC2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid
SMILESCOCc1ccc(Cc2c(Cl)cc(OC(C)(C)P(=O)(O)O)cc2Cl)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H26Cl2FO5P/c1-25(2,34(29,30)31)33-21-13-23(26)22(24(27)14-21)12-17-4-7-18(15-32-3)19(11-17)10-16-5-8-20(28)9-6-16/h4-9,11,13-14H,10,12,15H2,1-3H3,(H2,29,30,31)
InChIKeyVDBLWATWLUXZTH-UHFFFAOYSA-N
MW527.36 g/mol
LogP6.75
Rot. Bonds9

About 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid

2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid (PubChem CID 68529551) has the molecular formula C25H26Cl2FO5P and a molecular weight of 527.36 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid
PubChem CID68529551
Molecular FormulaC25H26Cl2FO5P
Molecular Weight527.36 g/mol
Exact Mass526.09
IUPAC Name2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid
SMILESCOCc1ccc(Cc2c(Cl)cc(OC(C)(C)P(=O)(O)O)cc2Cl)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H26Cl2FO5P/c1-25(2,34(29,30)31)33-21-13-23(26)22(24(27)14-21)12-17-4-7-18(15-32-3)19(11-17)10-16-5-8-20(28)9-6-16/h4-9,11,13-14H,10,12,15H2,1-3H3,(H2,29,30,31)
InChIKeyVDBLWATWLUXZTH-UHFFFAOYSA-N
XLogP6.75
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.36
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,5-Dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methoxyphosphinic acid
CID 11998091
[3,5-Dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenoxy]methyl-methylphosphinic acid
CID 11999910
[3,5-Dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methylphosphonic acid
CID 15942272
2-(3-Chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene
CID 23313926
1-(4-Chlorophenyl)-4-(3-fluoro-4-phenylmethoxyphenyl)-2,5-dimethylbenzene
CID 23538153
1-(4-Chlorophenyl)-4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylbenzene
CID 23538187
1-Chloro-3-(4-ethoxyphenyl)-2-(4-fluorophenyl)benzene
CID 53844032
[3,5-Dichloro-4-[(4-fluoro-3-propan-2-ylphenyl)methyl]phenoxy]methyl-methylphosphinic acid
CID 57629223
4-[[2,6-Dichloro-4-[[methoxy(methyl)phosphoryl]methoxy]phenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 57629229
3-Chloro-1-ethoxy-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzene
CID 57793034
3-Chloro-1-ethoxy-2-fluoro-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]benzene
CID 57793051
1-Butoxy-3-chloro-2-fluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 57793088

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid (CID 68529551) is 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid is COCc1ccc(Cc2c(Cl)cc(OC(C)(C)P(=O)(O)O)cc2Cl)cc1Cc1ccc(F)cc1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid?
The InChIKey is VDBLWATWLUXZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FO5P/c1-25(2,34(29,30)31)33-21-13-23(26)22(24(27)14-21)12-17-4-7-18(15-32-3)19(11-17)10-16-5-8-20(28)9-6-16/h4-9,11,13-14H,10,12,15H2,1-3H3,(H2,29,30,31).
What are the key properties of 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid?
2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid has a molecular weight of 527.36 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-(methoxymethyl)phenyl]methyl]phenoxy]propan-2-ylphosphonic acid is sourced from PubChem (CID 68529551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).