2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole

C20H14Cl4F3NO4 — CID 102133050

IUPAC2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nc2c1
InChIInChI=1S/C20H14Cl4F3NO4/c21-13-9-12(29-7-4-17(23)24)10-14(22)18(13)30-5-1-6-31-19-28-15-8-11(20(25,26)27)2-3-16(15)32-19/h2-4,8-10H,1,5-7H2
InChIKeyMIDKOQPDJSWZFH-UHFFFAOYSA-N
MW531.14 g/mol
LogP7.70
Rot. Bonds9

About 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole

2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 102133050) has the molecular formula C20H14Cl4F3NO4 and a molecular weight of 531.14 g/mol. Its IUPAC name is 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID102133050
Molecular FormulaC20H14Cl4F3NO4
Molecular Weight531.14 g/mol
Exact Mass528.96
IUPAC Name2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole
SMILESFC(F)(F)c1ccc2oc(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nc2c1
InChIInChI=1S/C20H14Cl4F3NO4/c21-13-9-12(29-7-4-17(23)24)10-14(22)18(13)30-5-1-6-31-19-28-15-8-11(20(25,26)27)2-3-16(15)32-19/h2-4,8-10H,1,5-7H2
InChIKeyMIDKOQPDJSWZFH-UHFFFAOYSA-N
XLogP7.70
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.14
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole (CID 102133050) is 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole is FC(F)(F)c1ccc2oc(OCCCOc3c(Cl)cc(OCC=C(Cl)Cl)cc3Cl)nc2c1.
What is the InChIKey of 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is MIDKOQPDJSWZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl4F3NO4/c21-13-9-12(29-7-4-17(23)24)10-14(22)18(13)30-5-1-6-31-19-28-15-8-11(20(25,26)27)2-3-16(15)32-19/h2-4,8-10H,1,5-7H2.
What are the key properties of 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole?
2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 531.14 g/mol, XLogP of 7.70, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 102133050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).