[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate

C32H27ClN2O5 — CID 23740449

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate (PubChem CID 23740449) has the molecular formula C32H27ClN2O5 and a molecular weight of 555.03 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate.

Molecular Properties

• Compound Name: [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate
• PubChem CID: 23740449
• Molecular Formula: C32H27ClN2O5
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.16
• IUPAC Name: [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate
• SMILES: COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)cc1
• InChI: InChI=1S/C32H27ClN2O5/c1-38-25-17-15-23(16-18-25)29-19-28(22-9-3-2-4-10-22)34-35(29)31(36)21-40-32(37)26-12-6-8-14-30(26)39-20-24-11-5-7-13-27(24)33/h2-18,29H,19-21H2,1H3
• InChIKey: MNLQHJQFRSKWEF-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate?

The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate (CID 23740449) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate.

What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate?

The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)cc1.

What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate?

The InChIKey is MNLQHJQFRSKWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O5/c1-38-25-17-15-23(16-18-25)29-19-28(22-9-3-2-4-10-22)34-35(29)31(36)21-40-32(37)26-12-6-8-14-30(26)39-20-24-11-5-7-13-27(24)33/h2-18,29H,19-21H2,1H3.

What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate?

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate has a molecular weight of 555.03 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate is sourced from PubChem (CID 23740449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).