5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole

C24H24Cl2N2O3 — CID 89089072

IUPAC5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole
SMILESCC(C)=Cc1c(C)nn(C)c1Oc1ccc(Oc2ccc(OC(C)=C(Cl)Cl)cc2)cc1
InChIInChI=1S/C24H24Cl2N2O3/c1-15(2)14-22-16(3)27-28(5)24(22)31-21-12-10-20(11-13-21)30-19-8-6-18(7-9-19)29-17(4)23(25)26/h6-14H,1-5H3
InChIKeySVENGHLYPNLGCS-UHFFFAOYSA-N
MW459.37 g/mol
LogP7.78
Rot. Bonds7

About 5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole

5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole (PubChem CID 89089072) has the molecular formula C24H24Cl2N2O3 and a molecular weight of 459.37 g/mol. Its IUPAC name is 5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole.

Molecular Properties

Compound Name5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole
PubChem CID89089072
Molecular FormulaC24H24Cl2N2O3
Molecular Weight459.37 g/mol
Exact Mass458.12
IUPAC Name5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole
SMILESCC(C)=Cc1c(C)nn(C)c1Oc1ccc(Oc2ccc(OC(C)=C(Cl)Cl)cc2)cc1
InChIInChI=1S/C24H24Cl2N2O3/c1-15(2)14-22-16(3)27-28(5)24(22)31-21-12-10-20(11-13-21)30-19-8-6-18(7-9-19)29-17(4)23(25)26/h6-14H,1-5H3
InChIKeySVENGHLYPNLGCS-UHFFFAOYSA-N
XLogP7.78
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.37
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole?
The IUPAC name of 5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole (CID 89089072) is 5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole.
What is the SMILES notation for 5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole?
The canonical SMILES for 5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole is CC(C)=Cc1c(C)nn(C)c1Oc1ccc(Oc2ccc(OC(C)=C(Cl)Cl)cc2)cc1.
What is the InChIKey of 5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole?
The InChIKey is SVENGHLYPNLGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3/c1-15(2)14-22-16(3)27-28(5)24(22)31-21-12-10-20(11-13-21)30-19-8-6-18(7-9-19)29-17(4)23(25)26/h6-14H,1-5H3.
What are the key properties of 5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole?
5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole has a molecular weight of 459.37 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole is sourced from PubChem (CID 89089072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).