ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate

C21H14Cl2F3NO3 — CID 66857681

IUPACethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cc(C(F)(F)F)cc(Oc3ccc(Cl)cc3Cl)n2)c1
InChIInChI=1S/C21H14Cl2F3NO3/c1-2-29-20(28)13-5-3-4-12(8-13)17-9-14(21(24,25)26)10-19(27-17)30-18-7-6-15(22)11-16(18)23/h3-11H,2H2,1H3
InChIKeyRMBKTYRNWHSIAE-UHFFFAOYSA-N
MW456.25 g/mol
LogP7.04
Rot. Bonds5

About ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate

ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate (PubChem CID 66857681) has the molecular formula C21H14Cl2F3NO3 and a molecular weight of 456.25 g/mol. Its IUPAC name is ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate
PubChem CID66857681
Molecular FormulaC21H14Cl2F3NO3
Molecular Weight456.25 g/mol
Exact Mass455.03
IUPAC Nameethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate
SMILESCCOC(=O)c1cccc(-c2cc(C(F)(F)F)cc(Oc3ccc(Cl)cc3Cl)n2)c1
InChIInChI=1S/C21H14Cl2F3NO3/c1-2-29-20(28)13-5-3-4-12(8-13)17-9-14(21(24,25)26)10-19(27-17)30-18-7-6-15(22)11-16(18)23/h3-11H,2H2,1H3
InChIKeyRMBKTYRNWHSIAE-UHFFFAOYSA-N
XLogP7.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.25
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[6-(2,4-dichlorophenoxy)-2-pyridinyl]benzoate
CID 66857367
ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 631054
3-[6-(2,4-dichlorophenoxy)-2-pyridinyl]-N-(3,3,3-trifluoropropyl)benzamide
CID 58103338
N-(cyanomethyl)-3-[6-(2,4-dichlorophenoxy)-2-pyridinyl]benzamide
CID 58103248
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2459819
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
ethyl 3-[5-[4-(trifluoromethyl)phenyl]furan-2-yl]benzoate
CID 22934575
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
3-O-(2,5-dichlorophenyl) 1-O-ethyl benzene-1,3-dicarboxylate
CID 91727051
ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate
CID 66939745
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate?
The IUPAC name of ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate (CID 66857681) is ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate.
What is the SMILES notation for ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate?
The canonical SMILES for ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate is CCOC(=O)c1cccc(-c2cc(C(F)(F)F)cc(Oc3ccc(Cl)cc3Cl)n2)c1.
What is the InChIKey of ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate?
The InChIKey is RMBKTYRNWHSIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F3NO3/c1-2-29-20(28)13-5-3-4-12(8-13)17-9-14(21(24,25)26)10-19(27-17)30-18-7-6-15(22)11-16(18)23/h3-11H,2H2,1H3.
What are the key properties of ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate?
ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate has a molecular weight of 456.25 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(2,4-dichlorophenoxy)-4-(trifluoromethyl)-2-pyridinyl]benzoate is sourced from PubChem (CID 66857681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).