1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile

C23H19Cl2N5O4 — CID 167582669

IUPAC1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile
SMILESCOc1nc2ccc(Oc3c(Cl)cc(N4N=C(C#N)C(=O)CC4=O)cc3Cl)cc2n1C(C)(C)C
InChIInChI=1S/C23H19Cl2N5O4/c1-23(2,3)29-18-9-13(5-6-16(18)27-22(29)33-4)34-21-14(24)7-12(8-15(21)25)30-20(32)10-19(31)17(11-26)28-30/h5-9H,10H2,1-4H3
InChIKeyHJPMDGBSYZUOGB-UHFFFAOYSA-N
MW500.34 g/mol
LogP5.08
Rot. Bonds4

About 1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile

1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile (PubChem CID 167582669) has the molecular formula C23H19Cl2N5O4 and a molecular weight of 500.34 g/mol. Its IUPAC name is 1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile
PubChem CID167582669
Molecular FormulaC23H19Cl2N5O4
Molecular Weight500.34 g/mol
Exact Mass499.08
IUPAC Name1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile
SMILESCOc1nc2ccc(Oc3c(Cl)cc(N4N=C(C#N)C(=O)CC4=O)cc3Cl)cc2n1C(C)(C)C
InChIInChI=1S/C23H19Cl2N5O4/c1-23(2,3)29-18-9-13(5-6-16(18)27-22(29)33-4)34-21-14(24)7-12(8-15(21)25)30-20(32)10-19(31)17(11-26)28-30/h5-9H,10H2,1-4H3
InChIKeyHJPMDGBSYZUOGB-UHFFFAOYSA-N
XLogP5.08
TPSA109.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.34
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_D(1)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile?
The IUPAC name of 1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile (CID 167582669) is 1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile.
What is the SMILES notation for 1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile?
The canonical SMILES for 1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile is COc1nc2ccc(Oc3c(Cl)cc(N4N=C(C#N)C(=O)CC4=O)cc3Cl)cc2n1C(C)(C)C.
What is the InChIKey of 1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile?
The InChIKey is HJPMDGBSYZUOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O4/c1-23(2,3)29-18-9-13(5-6-16(18)27-22(29)33-4)34-21-14(24)7-12(8-15(21)25)30-20(32)10-19(31)17(11-26)28-30/h5-9H,10H2,1-4H3.
What are the key properties of 1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile?
1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile has a molecular weight of 500.34 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-tert-butyl-2-methoxybenzimidazol-5-yl)oxy-3,5-dichlorophenyl]-4,6-dioxopyridazine-3-carbonitrile is sourced from PubChem (CID 167582669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).