4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol

C24H24Cl2FO5P — CID 87087424

IUPAC4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol
SMILESCCOP(=O)(CC)OCc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C24H24Cl2FO5P/c1-3-30-33(29,4-2)31-15-17-12-21(25)24(22(26)13-17)32-20-9-10-23(28)18(14-20)11-16-5-7-19(27)8-6-16/h5-10,12-14,28H,3-4,11,15H2,1-2H3
InChIKeyPWQJMOVEVRPVKK-UHFFFAOYSA-N
MW513.33 g/mol
LogP7.99
Rot. Bonds10

About 4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol

4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol (PubChem CID 87087424) has the molecular formula C24H24Cl2FO5P and a molecular weight of 513.33 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol.

Molecular Properties

Compound Name4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol
PubChem CID87087424
Molecular FormulaC24H24Cl2FO5P
Molecular Weight513.33 g/mol
Exact Mass512.07
IUPAC Name4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol
SMILESCCOP(=O)(CC)OCc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C24H24Cl2FO5P/c1-3-30-33(29,4-2)31-15-17-12-21(25)24(22(26)13-17)32-20-9-10-23(28)18(14-20)11-16-5-7-19(27)8-6-16/h5-10,12-14,28H,3-4,11,15H2,1-2H3
InChIKeyPWQJMOVEVRPVKK-UHFFFAOYSA-N
XLogP7.99
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.33
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol
CID 141126761
N-[3,5-dichloro-4-[4-hydroxy-3-[(4-methylphenyl)methyl]phenoxy]phenyl]-N'-hydroxyoxamide
CID 129210822
4-[[4-(diethoxyphosphorylmethoxy)-2,6-dimethylphenyl]methyl]-2-[(4-fluorophenyl)methyl]phenol
CID 90747684
4-(diethoxyphosphorylmethyl)-2-[(4-ethoxyphenyl)methyl]phenol
CID 141142563
[ethoxy-[(4-fluorophenyl)methoxy]phosphoryl]methanol
CID 170897190
N-[4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichlorophenyl]-N'-hydroxyoxamide
CID 129199001
N-[3,5-dichloro-4-[3-[(4-fluorophenyl)methyl]-4-methoxyphenoxy]phenyl]-2-ethoxy-2-hydroxyacetamide
CID 166762395
ethyl 2-[4-[2-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 54354262
1-[[ethoxy(ethyl)phosphoryl]oxymethyl]-4-methoxybenzene
CID 57117278
3,5-dichloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]phenol
CID 68531408
2-[[7-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]-6-methyl-2,3-dihydro-1H-indene-4-carbonyl]amino]acetic acid
CID 10151541
1,3-dichloro-2-[3-(diethoxyphosphorylmethyl)-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 13239689

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol?
The IUPAC name of 4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol (CID 87087424) is 4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol.
What is the SMILES notation for 4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol?
The canonical SMILES for 4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol is CCOP(=O)(CC)OCc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of 4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol?
The InChIKey is PWQJMOVEVRPVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FO5P/c1-3-30-33(29,4-2)31-15-17-12-21(25)24(22(26)13-17)32-20-9-10-23(28)18(14-20)11-16-5-7-19(27)8-6-16/h5-10,12-14,28H,3-4,11,15H2,1-2H3.
What are the key properties of 4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol?
4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol has a molecular weight of 513.33 g/mol, XLogP of 7.99, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-4-[[ethoxy(ethyl)phosphoryl]oxymethyl]phenoxy]-2-[(4-fluorophenyl)methyl]phenol is sourced from PubChem (CID 87087424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).