[3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate

C23H17Cl2F3O4 — CID 2409828

IUPAC[3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cccc(C(F)(F)F)c2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17Cl2F3O4/c1-30-21-10-15(6-8-20(21)31-13-16-5-7-18(24)11-19(16)25)22(29)32-12-14-3-2-4-17(9-14)23(26,27)28/h2-11H,12-13H2,1H3
InChIKeyYGABJPLKMZETHX-UHFFFAOYSA-N
MW485.29 g/mol
LogP6.96
Rot. Bonds7

About [3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate

[3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate (PubChem CID 2409828) has the molecular formula C23H17Cl2F3O4 and a molecular weight of 485.29 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
PubChem CID2409828
Molecular FormulaC23H17Cl2F3O4
Molecular Weight485.29 g/mol
Exact Mass484.05
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cccc(C(F)(F)F)c2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H17Cl2F3O4/c1-30-21-10-15(6-8-20(21)31-13-16-5-7-18(24)11-19(16)25)22(29)32-12-14-3-2-4-17(9-14)23(26,27)28/h2-11H,12-13H2,1H3
InChIKeyYGABJPLKMZETHX-UHFFFAOYSA-N
XLogP6.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.29
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
CID 4031936
(2,4-dichlorophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186183
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
CID 2409832
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2594840
[3-(trifluoromethyl)phenyl]methyl 4-methoxy-3-(propan-2-ylsulfamoyl)benzoate
CID 46689931
2-methoxy-4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788028
4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-N-pentylbenzamide
CID 7964266
3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 20991411
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
(2,6-dichlorophenyl)methyl 3,4-dimethoxybenzoate
CID 925956
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3643580
3-[5-chloro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-amine
CID 170867877

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate (CID 2409828) is [3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCc2cccc(C(F)(F)F)c2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate?
The InChIKey is YGABJPLKMZETHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F3O4/c1-30-21-10-15(6-8-20(21)31-13-16-5-7-18(24)11-19(16)25)22(29)32-12-14-3-2-4-17(9-14)23(26,27)28/h2-11H,12-13H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate?
[3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate has a molecular weight of 485.29 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 2409828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).