3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one

C36H33NO4 — CID 102404117

About 3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one

3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one (PubChem CID 102404117) has the molecular formula C36H33NO4 and a molecular weight of 543.66 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one.

Molecular Properties

• Compound Name: 3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one
• PubChem CID: 102404117
• Molecular Formula: C36H33NO4
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.24
• IUPAC Name: 3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one
• SMILES: COc1ccc(C(CC(=O)c2ccccc2)c2ccc(C(CC(=O)c3ccccc3)c3ccc(OC)cc3)[nH]2)cc1
• InChI: InChI=1S/C36H33NO4/c1-40-29-17-13-25(14-18-29)31(23-35(38)27-9-5-3-6-10-27)33-21-22-34(37-33)32(26-15-19-30(41-2)20-16-26)24-36(39)28-11-7-4-8-12-28/h3-22,31-32,37H,23-24H2,1-2H3
• InChIKey: IINMRXITRGBMOK-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 68.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one?

The IUPAC name of 3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one (CID 102404117) is 3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one.

What is the SMILES notation for 3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one?

The canonical SMILES for 3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one is COc1ccc(C(CC(=O)c2ccccc2)c2ccc(C(CC(=O)c3ccccc3)c3ccc(OC)cc3)[nH]2)cc1.

What is the InChIKey of 3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one?

The InChIKey is IINMRXITRGBMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO4/c1-40-29-17-13-25(14-18-29)31(23-35(38)27-9-5-3-6-10-27)33-21-22-34(37-33)32(26-15-19-30(41-2)20-16-26)24-36(39)28-11-7-4-8-12-28/h3-22,31-32,37H,23-24H2,1-2H3.

What are the key properties of 3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one?

3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one has a molecular weight of 543.66 g/mol, XLogP of 7.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 102404117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).