6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione

C20H19Cl3N4O3 — CID 167650277

IUPAC6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(C3=NN(C(C)C)C(=O)CC3=O)cc2Cl)nnc1Cl
InChIInChI=1S/C20H19Cl3N4O3/c1-9(2)12-7-16(24-25-20(12)23)30-19-13(21)5-11(6-14(19)22)18-15(28)8-17(29)27(26-18)10(3)4/h5-7,9-10H,8H2,1-4H3
InChIKeyKCRATFCYTRKXJQ-UHFFFAOYSA-N
MW469.76 g/mol
LogP5.27
Rot. Bonds5

About 6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione

6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione (PubChem CID 167650277) has the molecular formula C20H19Cl3N4O3 and a molecular weight of 469.76 g/mol. Its IUPAC name is 6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione.

Molecular Properties

Compound Name6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione
PubChem CID167650277
Molecular FormulaC20H19Cl3N4O3
Molecular Weight469.76 g/mol
Exact Mass468.05
IUPAC Name6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione
SMILESCC(C)c1cc(Oc2c(Cl)cc(C3=NN(C(C)C)C(=O)CC3=O)cc2Cl)nnc1Cl
InChIInChI=1S/C20H19Cl3N4O3/c1-9(2)12-7-16(24-25-20(12)23)30-19-13(21)5-11(6-14(19)22)18-15(28)8-17(29)27(26-18)10(3)4/h5-7,9-10H,8H2,1-4H3
InChIKeyKCRATFCYTRKXJQ-UHFFFAOYSA-N
XLogP5.27
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.76
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione?
The IUPAC name of 6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione (CID 167650277) is 6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione.
What is the SMILES notation for 6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione?
The canonical SMILES for 6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione is CC(C)c1cc(Oc2c(Cl)cc(C3=NN(C(C)C)C(=O)CC3=O)cc2Cl)nnc1Cl.
What is the InChIKey of 6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione?
The InChIKey is KCRATFCYTRKXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N4O3/c1-9(2)12-7-16(24-25-20(12)23)30-19-13(21)5-11(6-14(19)22)18-15(28)8-17(29)27(26-18)10(3)4/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione?
6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione has a molecular weight of 469.76 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-dichloro-4-(6-chloro-5-propan-2-ylpyridazin-3-yl)oxyphenyl]-2-propan-2-ylpyridazine-3,5-dione is sourced from PubChem (CID 167650277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).