1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene

C24H22ClF3O3 — CID 14517028

IUPAC1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene
SMILESCOCc1ccc(C(COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H22ClF3O3/c1-29-14-17-5-7-19(8-6-17)23(24(26,27)28)16-30-15-18-3-2-4-22(13-18)31-21-11-9-20(25)10-12-21/h2-13,23H,14-16H2,1H3
InChIKeyUSQKLLVTIASYHJ-UHFFFAOYSA-N
MW450.88 g/mol
LogP7.14
Rot. Bonds9

About 1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene

1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene (PubChem CID 14517028) has the molecular formula C24H22ClF3O3 and a molecular weight of 450.88 g/mol. Its IUPAC name is 1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene
PubChem CID14517028
Molecular FormulaC24H22ClF3O3
Molecular Weight450.88 g/mol
Exact Mass450.12
IUPAC Name1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene
SMILESCOCc1ccc(C(COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C24H22ClF3O3/c1-29-14-17-5-7-19(8-6-17)23(24(26,27)28)16-30-15-18-3-2-4-22(13-18)31-21-11-9-20(25)10-12-21/h2-13,23H,14-16H2,1H3
InChIKeyUSQKLLVTIASYHJ-UHFFFAOYSA-N
XLogP7.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.88
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
1,1-Di-(4-methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]methyl chloride
CID 11556836
Benzene, 1-((2-(4-(1-methylethyl)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 595030
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067155
1-(4-Methoxyphenyl)-1-[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]-1-phenylmethyl chloride
CID 16218243
Benzene, 1-(4-fluorophenoxy)-3-((2-(4-fluorophenyl)-2-methylbutoxy)methyl)-
CID 3067111
Benzene, 1-(4-fluorophenoxy)-3-((2-methyl-2-(4-methylphenyl)propoxy)methyl)-
CID 3067112
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067115
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(2-fluorophenoxy)-
CID 3067121
Benzene, 1-((2-(3,4-dichlorophenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067124
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(4-methylphenoxy)-
CID 3067126
Benzene, 1-(3-chlorophenoxy)-3-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-
CID 3067132

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene?
The IUPAC name of 1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene (CID 14517028) is 1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene.
What is the SMILES notation for 1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene?
The canonical SMILES for 1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene is COCc1ccc(C(COCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1.
What is the InChIKey of 1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene?
The InChIKey is USQKLLVTIASYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3O3/c1-29-14-17-5-7-19(8-6-17)23(24(26,27)28)16-30-15-18-3-2-4-22(13-18)31-21-11-9-20(25)10-12-21/h2-13,23H,14-16H2,1H3.
What are the key properties of 1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene?
1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene has a molecular weight of 450.88 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-[[3,3,3-trifluoro-2-[4-(methoxymethyl)phenyl]propoxy]methyl]phenoxy]benzene is sourced from PubChem (CID 14517028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).