3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one

C28H27N3O5 — CID 162657721

About 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one

3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 162657721) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
• PubChem CID: 162657721
• Molecular Formula: C28H27N3O5
• Molecular Weight: 485.54 g/mol
• Exact Mass: 485.20
• IUPAC Name: 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
• SMILES: COc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)Cn2c(=O)oc3ccc(C)cc32)c1OC
• InChI: InChI=1S/C28H27N3O5/c1-17-8-11-19(12-9-17)21-15-22(20-6-5-7-25(34-3)27(20)35-4)31(29-21)26(32)16-30-23-14-18(2)10-13-24(23)36-28(30)33/h5-14,22H,15-16H2,1-4H3
• InChIKey: VJYKJPMDYKOVJT-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 86.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.54
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?

The IUPAC name of 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one (CID 162657721) is 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one.

What is the SMILES notation for 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?

The canonical SMILES for 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is COc1cccc(C2CC(c3ccc(C)cc3)=NN2C(=O)Cn2c(=O)oc3ccc(C)cc32)c1OC.

What is the InChIKey of 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?

The InChIKey is VJYKJPMDYKOVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-17-8-11-19(12-9-17)21-15-22(20-6-5-7-25(34-3)27(20)35-4)31(29-21)26(32)16-30-23-14-18(2)10-13-24(23)36-28(30)33/h5-14,22H,15-16H2,1-4H3.

What are the key properties of 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one?

3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 485.54 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(2,3-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 162657721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).