4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine

C20H21Cl2F3N2O3 — CID 142242961

IUPAC4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine
SMILESC/C(Cl)=C/COc1ccc(OCCCCOc2cc(C(F)(F)F)nc(C)n2)c(Cl)c1
InChIInChI=1S/C20H21Cl2F3N2O3/c1-13(21)7-10-28-15-5-6-17(16(22)11-15)29-8-3-4-9-30-19-12-18(20(23,24)25)26-14(2)27-19/h5-7,11-12H,3-4,8-10H2,1-2H3/b13-7-
InChIKeyUJGJBTLJUSEQHJ-QPEQYQDCSA-N
MW465.30 g/mol
LogP6.22
Rot. Bonds10

About 4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine

4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine (PubChem CID 142242961) has the molecular formula C20H21Cl2F3N2O3 and a molecular weight of 465.30 g/mol. Its IUPAC name is 4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine
PubChem CID142242961
Molecular FormulaC20H21Cl2F3N2O3
Molecular Weight465.30 g/mol
Exact Mass464.09
IUPAC Name4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine
SMILESC/C(Cl)=C/COc1ccc(OCCCCOc2cc(C(F)(F)F)nc(C)n2)c(Cl)c1
InChIInChI=1S/C20H21Cl2F3N2O3/c1-13(21)7-10-28-15-5-6-17(16(22)11-15)29-8-3-4-9-30-19-12-18(20(23,24)25)26-14(2)27-19/h5-7,11-12H,3-4,8-10H2,1-2H3/b13-7-
InChIKeyUJGJBTLJUSEQHJ-QPEQYQDCSA-N
XLogP6.22
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.30
LogP ≤ 56.22
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 4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine (CID 142242961) is 4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine is C/C(Cl)=C/COc1ccc(OCCCCOc2cc(C(F)(F)F)nc(C)n2)c(Cl)c1.
What is the InChIKey of 4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is UJGJBTLJUSEQHJ-QPEQYQDCSA-N. The full InChI is InChI=1S/C20H21Cl2F3N2O3/c1-13(21)7-10-28-15-5-6-17(16(22)11-15)29-8-3-4-9-30-19-12-18(20(23,24)25)26-14(2)27-19/h5-7,11-12H,3-4,8-10H2,1-2H3/b13-7-.
What are the key properties of 4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine?
4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 465.30 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-chloro-4-[(Z)-3-chlorobut-2-enoxy]phenoxy]butoxy]-2-methyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 142242961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).