1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone

C₂₀H₁₆F₃NO₃ — CID 15572342

About 1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone

1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone (PubChem CID 15572342) has the molecular formula C₂₀H₁₆F₃NO₃ and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: 1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone
• PubChem CID: 15572342
• Molecular Formula: C₂₀H₁₆F₃NO₃
• Molecular Weight: 375.35 g/mol
• Exact Mass: 375.11
• IUPAC Name: 1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone
• SMILES: COc1ccc(-c2cc(C(=O)C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C20H16F3NO3/c1-26-14-7-3-12(4-8-14)16-11-17(19(25)20(21,22)23)24-18(16)13-5-9-15(27-2)10-6-13/h3-11,24H,1-2H3
• InChIKey: BULRPSMQHLOYEZ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 51.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	375.35
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone?

The IUPAC name of 1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone (CID 15572342) is 1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone.

What is the SMILES notation for 1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone?

The canonical SMILES for 1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone is COc1ccc(-c2cc(C(=O)C(F)(F)F)[nH]c2-c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone?

The InChIKey is BULRPSMQHLOYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3/c1-26-14-7-3-12(4-8-14)16-11-17(19(25)20(21,22)23)24-18(16)13-5-9-15(27-2)10-6-13/h3-11,24H,1-2H3.

What are the key properties of 1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone?

1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 375.35 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,5-bis(4-methoxyphenyl)-1H-pyrrol-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 15572342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15572342 — identifiers, structure, computed properties (public domain)

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