ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate

C22H17Cl2F3O4 — CID 14372919

IUPACethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1ccc2ccc(Oc3c(Cl)cc(C(F)(F)F)cc3Cl)cc2c1
InChIInChI=1S/C22H17Cl2F3O4/c1-3-29-21(28)12(2)30-16-6-4-13-5-7-17(9-14(13)8-16)31-20-18(23)10-15(11-19(20)24)22(25,26)27/h4-12H,3H2,1-2H3
InChIKeyHUHJRUCEFNIEMO-UHFFFAOYSA-N
MW473.27 g/mol
LogP7.29
Rot. Bonds6

About ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate

ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate (PubChem CID 14372919) has the molecular formula C22H17Cl2F3O4 and a molecular weight of 473.27 g/mol. Its IUPAC name is ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
PubChem CID14372919
Molecular FormulaC22H17Cl2F3O4
Molecular Weight473.27 g/mol
Exact Mass472.05
IUPAC Nameethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1ccc2ccc(Oc3c(Cl)cc(C(F)(F)F)cc3Cl)cc2c1
InChIInChI=1S/C22H17Cl2F3O4/c1-3-29-21(28)12(2)30-16-6-4-13-5-7-17(9-14(13)8-16)31-20-18(23)10-15(11-19(20)24)22(25,26)27/h4-12H,3H2,1-2H3
InChIKeyHUHJRUCEFNIEMO-UHFFFAOYSA-N
XLogP7.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.27
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate?
The IUPAC name of ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate (CID 14372919) is ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate is CCOC(=O)C(C)Oc1ccc2ccc(Oc3c(Cl)cc(C(F)(F)F)cc3Cl)cc2c1.
What is the InChIKey of ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate?
The InChIKey is HUHJRUCEFNIEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3O4/c1-3-29-21(28)12(2)30-16-6-4-13-5-7-17(9-14(13)8-16)31-20-18(23)10-15(11-19(20)24)22(25,26)27/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate?
ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate has a molecular weight of 473.27 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]oxypropanoate is sourced from PubChem (CID 14372919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).