ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate

C20H17ClF4N2O3 — CID 19086707

IUPACethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate
SMILESCCOC(=O)C(C)c1nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2n1C
InChIInChI=1S/C20H17ClF4N2O3/c1-4-29-19(28)10(2)18-26-15-6-5-12(9-16(15)27(18)3)30-17-13(21)7-11(8-14(17)22)20(23,24)25/h5-10H,4H2,1-3H3
InChIKeyPEVFNLNDGIOLBA-UHFFFAOYSA-N
MW444.81 g/mol
LogP5.84
Rot. Bonds5

About ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate

ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate (PubChem CID 19086707) has the molecular formula C20H17ClF4N2O3 and a molecular weight of 444.81 g/mol. Its IUPAC name is ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate
PubChem CID19086707
Molecular FormulaC20H17ClF4N2O3
Molecular Weight444.81 g/mol
Exact Mass444.09
IUPAC Nameethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate
SMILESCCOC(=O)C(C)c1nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2n1C
InChIInChI=1S/C20H17ClF4N2O3/c1-4-29-19(28)10(2)18-26-15-6-5-12(9-16(15)27(18)3)30-17-13(21)7-11(8-14(17)22)20(23,24)25/h5-10H,4H2,1-3H3
InChIKeyPEVFNLNDGIOLBA-UHFFFAOYSA-N
XLogP5.84
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.81
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate?
The IUPAC name of ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate (CID 19086707) is ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate?
The canonical SMILES for ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate is CCOC(=O)C(C)c1nc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc2n1C.
What is the InChIKey of ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate?
The InChIKey is PEVFNLNDGIOLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF4N2O3/c1-4-29-19(28)10(2)18-26-15-6-5-12(9-16(15)27(18)3)30-17-13(21)7-11(8-14(17)22)20(23,24)25/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate?
ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate has a molecular weight of 444.81 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]-1-methylbenzimidazol-2-yl]propanoate is sourced from PubChem (CID 19086707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).