4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol

C22H24Cl2N2O3 — CID 15984881

IUPAC4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol
SMILESCCc1nn(C(C)(C)C)c(Oc2c(Cl)cc(Oc3ccc(O)cc3)cc2Cl)c1C
InChIInChI=1S/C22H24Cl2N2O3/c1-6-19-13(2)21(26(25-19)22(3,4)5)29-20-17(23)11-16(12-18(20)24)28-15-9-7-14(27)8-10-15/h7-12,27H,6H2,1-5H3
InChIKeyAMDRFQILXLETAP-UHFFFAOYSA-N
MW435.35 g/mol
LogP7.11
Rot. Bonds5

About 4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol

4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol (PubChem CID 15984881) has the molecular formula C22H24Cl2N2O3 and a molecular weight of 435.35 g/mol. Its IUPAC name is 4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol.

Molecular Properties

Compound Name4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol
PubChem CID15984881
Molecular FormulaC22H24Cl2N2O3
Molecular Weight435.35 g/mol
Exact Mass434.12
IUPAC Name4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol
SMILESCCc1nn(C(C)(C)C)c(Oc2c(Cl)cc(Oc3ccc(O)cc3)cc2Cl)c1C
InChIInChI=1S/C22H24Cl2N2O3/c1-6-19-13(2)21(26(25-19)22(3,4)5)29-20-17(23)11-16(12-18(20)24)28-15-9-7-14(27)8-10-15/h7-12,27H,6H2,1-5H3
InChIKeyAMDRFQILXLETAP-UHFFFAOYSA-N
XLogP7.11
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.35
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol?
The IUPAC name of 4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol (CID 15984881) is 4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol.
What is the SMILES notation for 4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol?
The canonical SMILES for 4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol is CCc1nn(C(C)(C)C)c(Oc2c(Cl)cc(Oc3ccc(O)cc3)cc2Cl)c1C.
What is the InChIKey of 4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol?
The InChIKey is AMDRFQILXLETAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O3/c1-6-19-13(2)21(26(25-19)22(3,4)5)29-20-17(23)11-16(12-18(20)24)28-15-9-7-14(27)8-10-15/h7-12,27H,6H2,1-5H3.
What are the key properties of 4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol?
4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol has a molecular weight of 435.35 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-tert-butyl-5-ethyl-4-methylpyrazol-3-yl)oxy-3,5-dichlorophenoxy]phenol is sourced from PubChem (CID 15984881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).