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

C21H21Cl4F3N2O5 — CID 146190351

IUPAC4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine
SMILESCCOc1nc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)c(OCC)c(C(F)(F)F)n1
InChIInChI=1S/C21H21Cl4F3N2O5/c1-3-31-17-18(21(26,27)28)29-20(32-4-2)30-19(17)35-8-5-7-34-16-13(22)10-12(11-14(16)23)33-9-6-15(24)25/h6,10-11H,3-5,7-9H2,1-2H3
InChIKeyGURONELJBXHCFN-UHFFFAOYSA-N
MW580.21 g/mol
LogP7.15
Rot. Bonds13

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

4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine (PubChem CID 146190351) has the molecular formula C21H21Cl4F3N2O5 and a molecular weight of 580.21 g/mol. Its IUPAC name is 4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine
PubChem CID146190351
Molecular FormulaC21H21Cl4F3N2O5
Molecular Weight580.21 g/mol
Exact Mass578.02
IUPAC Name4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine
SMILESCCOc1nc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)c(OCC)c(C(F)(F)F)n1
InChIInChI=1S/C21H21Cl4F3N2O5/c1-3-31-17-18(21(26,27)28)29-20(32-4-2)30-19(17)35-8-5-7-34-16-13(22)10-12(11-14(16)23)33-9-6-15(24)25/h6,10-11H,3-5,7-9H2,1-2H3
InChIKeyGURONELJBXHCFN-UHFFFAOYSA-N
XLogP7.15
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.21
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine (CID 146190351) is 4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine is CCOc1nc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)c(OCC)c(C(F)(F)F)n1.
What is the InChIKey of 4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine?
The InChIKey is GURONELJBXHCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl4F3N2O5/c1-3-31-17-18(21(26,27)28)29-20(32-4-2)30-19(17)35-8-5-7-34-16-13(22)10-12(11-14(16)23)33-9-6-15(24)25/h6,10-11H,3-5,7-9H2,1-2H3.
What are the key properties of 4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine?
4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine has a molecular weight of 580.21 g/mol, XLogP of 7.15, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-2,5-diethoxy-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 146190351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).