5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole

C31H22ClN3O — CID 18874666

IUPAC5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole
SMILESCc1ccc(-c2cc(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c(-c3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C31H22ClN3O/c1-19-3-7-21(8-4-19)29-18-26(30(34-33-29)22-9-5-20(2)6-10-22)24-13-16-28-27(17-24)31(36-35-28)23-11-14-25(32)15-12-23/h3-18H,1-2H3
InChIKeyYWVHIIKILVWEHZ-UHFFFAOYSA-N
MW487.99 g/mol
LogP8.56
Rot. Bonds4

About 5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole

5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole (PubChem CID 18874666) has the molecular formula C31H22ClN3O and a molecular weight of 487.99 g/mol. Its IUPAC name is 5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole.

Molecular Properties

Compound Name5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole
PubChem CID18874666
Molecular FormulaC31H22ClN3O
Molecular Weight487.99 g/mol
Exact Mass487.15
IUPAC Name5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole
SMILESCc1ccc(-c2cc(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c(-c3ccc(C)cc3)nn2)cc1
InChIInChI=1S/C31H22ClN3O/c1-19-3-7-21(8-4-19)29-18-26(30(34-33-29)22-9-5-20(2)6-10-22)24-13-16-28-27(17-24)31(36-35-28)23-11-14-25(32)15-12-23/h3-18H,1-2H3
InChIKeyYWVHIIKILVWEHZ-UHFFFAOYSA-N
XLogP8.56
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.99
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole?
The IUPAC name of 5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole (CID 18874666) is 5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole.
What is the SMILES notation for 5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole?
The canonical SMILES for 5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole is Cc1ccc(-c2cc(-c3ccc4noc(-c5ccc(Cl)cc5)c4c3)c(-c3ccc(C)cc3)nn2)cc1.
What is the InChIKey of 5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole?
The InChIKey is YWVHIIKILVWEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22ClN3O/c1-19-3-7-21(8-4-19)29-18-26(30(34-33-29)22-9-5-20(2)6-10-22)24-13-16-28-27(17-24)31(36-35-28)23-11-14-25(32)15-12-23/h3-18H,1-2H3.
What are the key properties of 5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole?
5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole has a molecular weight of 487.99 g/mol, XLogP of 8.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,6-bis(4-methylphenyl)pyridazin-4-yl]-3-(4-chlorophenyl)-2,1-benzoxazole is sourced from PubChem (CID 18874666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).