[2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone

C27H22F3NO6 — CID 90723314

About [2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone

[2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 90723314) has the molecular formula C27H22F3NO6 and a molecular weight of 513.47 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 90723314
• Molecular Formula: C27H22F3NO6
• Molecular Weight: 513.47 g/mol
• Exact Mass: 513.14
• IUPAC Name: [2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)c2c(O)c(O)n(-c3cccc(C(F)(F)F)c3)c2-c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C27H22F3NO6/c1-35-19-10-7-15(8-11-19)24(32)22-23(16-9-12-20(36-2)21(13-16)37-3)31(26(34)25(22)33)18-6-4-5-17(14-18)27(28,29)30/h4-14,33-34H,1-3H3
• InChIKey: DLYVBTCXUUOPSW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 90.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone (CID 90723314) is [2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2c(O)c(O)n(-c3cccc(C(F)(F)F)c3)c2-c2ccc(OC)c(OC)c2)cc1.

What is the InChIKey of [2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone?

The InChIKey is DLYVBTCXUUOPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO6/c1-35-19-10-7-15(8-11-19)24(32)22-23(16-9-12-20(36-2)21(13-16)37-3)31(26(34)25(22)33)18-6-4-5-17(14-18)27(28,29)30/h4-14,33-34H,1-3H3.

What are the key properties of [2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone?

[2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 513.47 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dimethoxyphenyl)-4,5-dihydroxy-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 90723314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).