4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol

C24H24Cl2FO5P — CID 86603456

IUPAC4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol
SMILESCCOP(=O)(Cc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1)OCC
InChIInChI=1S/C24H24Cl2FO5P/c1-3-30-33(29,31-4-2)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
InChIKeyOZXRACBWBCPONI-UHFFFAOYSA-N
MW513.33 g/mol
LogP7.99
Rot. Bonds10

About 4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol

4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol (PubChem CID 86603456) has the molecular formula C24H24Cl2FO5P and a molecular weight of 513.33 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol.

Molecular Properties

Compound Name4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol
PubChem CID86603456
Molecular FormulaC24H24Cl2FO5P
Molecular Weight513.33 g/mol
Exact Mass512.07
IUPAC Name4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol
SMILESCCOP(=O)(Cc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1)OCC
InChIInChI=1S/C24H24Cl2FO5P/c1-3-30-33(29,31-4-2)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
InChIKeyOZXRACBWBCPONI-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

3,5-Dichloro-4-(4-methoxy-3-isopropylphenoxy)benzylalcohol
CID 11131640
3,5-Dichloro-4-(3'-iso-propyl-4'-hydroxyphenoxy)benzylphosphonic acid
CID 25149592
1,3-Dichloro-2-[3-(diethoxyphosphorylmethyl)phenoxy]-5-(trifluoromethyl)benzene
CID 13239684
[3,5-Dichloro-4-[3-[(4-fluorophenyl)methyl]-4-hydroxyphenoxy]phenyl]methylphosphonic acid
CID 15941854
2-Chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
CID 19899566
3-Chloro-5-methyl-4-[4-[4-(trifluoromethyl)phenoxy]butoxy]phenol
CID 53758009
3,5-Dichloro-4-(4-fluoro-3-phenoxybenzyloxy)phenol
CID 53857646
3,5-Dichloro-4-[[2-fluoro-5-(4-fluorophenoxy)phenyl]methoxy]phenol
CID 53890086
3,5-Dichloro-4-[3-[4-[4-(trifluoromethoxy)phenyl]phenoxy]propoxy]phenol
CID 53980839
3,5-Dichloro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenol
CID 54389744
4-[[3,5-Dichloro-4-(4-fluorophenoxy)phenyl]methoxy]phenol
CID 57276240
3,5-Dichloro-4-[3'-(4-fluorobenzyl)-4'-methoxyphenoxy] benzyl alcohol
CID 66642809

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol?
The IUPAC name of 4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol (CID 86603456) is 4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol.
What is the SMILES notation for 4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol?
The canonical SMILES for 4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol is CCOP(=O)(Cc1cc(Cl)c(Oc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1)OCC.
What is the InChIKey of 4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol?
The InChIKey is OZXRACBWBCPONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2FO5P/c1-3-30-33(29,31-4-2)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-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol?
4-[2,6-dichloro-4-(diethoxyphosphorylmethyl)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-(diethoxyphosphorylmethyl)phenoxy]-2-[(4-fluorophenyl)methyl]phenol is sourced from PubChem (CID 86603456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).