2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol

C23H19Cl2FO3 — CID 23538481

IUPAC2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol
SMILESCc1cc(-c2ccc(O)cc2)c(C)c(O)c1-c1ccc(OCC=C(Cl)Cl)c(F)c1
InChIInChI=1S/C23H19Cl2FO3/c1-13-11-18(15-3-6-17(27)7-4-15)14(2)23(28)22(13)16-5-8-20(19(26)12-16)29-10-9-21(24)25/h3-9,11-12,27-28H,10H2,1-2H3
InChIKeyIJIFBTSZAUEWBB-UHFFFAOYSA-N
MW433.31 g/mol
LogP6.89
Rot. Bonds5

About 2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol

2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol (PubChem CID 23538481) has the molecular formula C23H19Cl2FO3 and a molecular weight of 433.31 g/mol. Its IUPAC name is 2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol.

Molecular Properties

Compound Name2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol
PubChem CID23538481
Molecular FormulaC23H19Cl2FO3
Molecular Weight433.31 g/mol
Exact Mass432.07
IUPAC Name2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol
SMILESCc1cc(-c2ccc(O)cc2)c(C)c(O)c1-c1ccc(OCC=C(Cl)Cl)c(F)c1
InChIInChI=1S/C23H19Cl2FO3/c1-13-11-18(15-3-6-17(27)7-4-15)14(2)23(28)22(13)16-5-8-20(19(26)12-16)29-10-9-21(24)25/h3-9,11-12,27-28H,10H2,1-2H3
InChIKeyIJIFBTSZAUEWBB-UHFFFAOYSA-N
XLogP6.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-fluoro-4-phenylmethoxyphenyl)-5-(4-hydroxyphenyl)-6-methoxy-3-methylphenol
CID 23538563
2-[2-fluoro-4-[4-(4-hydroxyphenyl)-2,5-dimethylphenyl]phenoxy]-N,N-dimethylacetamide
CID 23538327
[2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-[4-(3,3-dichloroprop-2-enylamino)-2-fluorophenyl]-6-methoxy-3-methylphenyl] methanesulfonate
CID 21049269
4-[4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethyl-3-nitrophenyl]phenol
CID 23538960
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538349
5-[4-(4-hydroxyphenyl)-3,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol
CID 23539173
4-[5-methoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2-methylphenyl]phenol
CID 23539056
5-[4-(4-fluorophenyl)-2,5-dimethylphenyl]-2-(3-methylbut-2-enoxy)phenol
CID 23539150
2-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-5-(4-hydroxyphenyl)-3,6-dimethoxybenzoic acid
CID 23538369
4-[4-(4-hydroxyphenyl)phenyl]-2,3,6-trimethylphenol
CID 22508138
[4-[2,5-diethyl-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]phenyl] methanesulfonate;4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]phenol;[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethylphenyl]phenyl] methanesulfonate;[4-[4-(4-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] trifluoromethanesulfonate;[5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] trifluoromethanesulfonate;[5-[4-(4-fluorophenyl)-3,6-dimethoxy-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] trifluoromethanesulfonate;[5-[4-(4-hydroxyphenyl)-3,6-dimethyl-2-methylsulfonyloxyphenyl]-2-phenylmethoxyphenyl] methanesulfonate
CID 157424249
N-[2-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3,6-dimethyl-5-(4-methylphenyl)phenyl]acetamide
CID 23539354

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol?
The IUPAC name of 2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol (CID 23538481) is 2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol.
What is the SMILES notation for 2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol?
The canonical SMILES for 2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol is Cc1cc(-c2ccc(O)cc2)c(C)c(O)c1-c1ccc(OCC=C(Cl)Cl)c(F)c1.
What is the InChIKey of 2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol?
The InChIKey is IJIFBTSZAUEWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FO3/c1-13-11-18(15-3-6-17(27)7-4-15)14(2)23(28)22(13)16-5-8-20(19(26)12-16)29-10-9-21(24)25/h3-9,11-12,27-28H,10H2,1-2H3.
What are the key properties of 2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol?
2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol has a molecular weight of 433.31 g/mol, XLogP of 6.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dichloroprop-2-enoxy)-3-fluorophenyl]-5-(4-hydroxyphenyl)-3,6-dimethylphenol is sourced from PubChem (CID 23538481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).