methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate

C21H14Cl3F3O3 — CID 15051899

IUPACmethyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate
SMILESCOC(=O)C(Cl)Cc1ccc2ccc(Oc3c(Cl)cc(C(F)(F)F)cc3Cl)cc2c1
InChIInChI=1S/C21H14Cl3F3O3/c1-29-20(28)18(24)7-11-2-3-12-4-5-15(8-13(12)6-11)30-19-16(22)9-14(10-17(19)23)21(25,26)27/h2-6,8-10,18H,7H2,1H3
InChIKeyQBLWZCCTBGIKFA-UHFFFAOYSA-N
MW477.69 g/mol
LogP7.28
Rot. Bonds5

About methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate

methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate (PubChem CID 15051899) has the molecular formula C21H14Cl3F3O3 and a molecular weight of 477.69 g/mol. Its IUPAC name is methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate
PubChem CID15051899
Molecular FormulaC21H14Cl3F3O3
Molecular Weight477.69 g/mol
Exact Mass476.00
IUPAC Namemethyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate
SMILESCOC(=O)C(Cl)Cc1ccc2ccc(Oc3c(Cl)cc(C(F)(F)F)cc3Cl)cc2c1
InChIInChI=1S/C21H14Cl3F3O3/c1-29-20(28)18(24)7-11-2-3-12-4-5-15(8-13(12)6-11)30-19-16(22)9-14(10-17(19)23)21(25,26)27/h2-6,8-10,18H,7H2,1H3
InChIKeyQBLWZCCTBGIKFA-UHFFFAOYSA-N
XLogP7.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate?
The IUPAC name of methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate (CID 15051899) is methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate?
The canonical SMILES for methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate is COC(=O)C(Cl)Cc1ccc2ccc(Oc3c(Cl)cc(C(F)(F)F)cc3Cl)cc2c1.
What is the InChIKey of methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate?
The InChIKey is QBLWZCCTBGIKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3F3O3/c1-29-20(28)18(24)7-11-2-3-12-4-5-15(8-13(12)6-11)30-19-16(22)9-14(10-17(19)23)21(25,26)27/h2-6,8-10,18H,7H2,1H3.
What are the key properties of methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate?
methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate has a molecular weight of 477.69 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[7-[2,6-dichloro-4-(trifluoromethyl)phenoxy]naphthalen-2-yl]propanoate is sourced from PubChem (CID 15051899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).