3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane

C28H28F2N2O3 — CID 142835193

About 3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane

3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane (PubChem CID 142835193) has the molecular formula C28H28F2N2O3 and a molecular weight of 478.54 g/mol. Its IUPAC name is 3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane.

Molecular Properties

• Compound Name: 3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane
• PubChem CID: 142835193
• Molecular Formula: C28H28F2N2O3
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.21
• IUPAC Name: 3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane
• SMILES: CC.Cc1ccc(C2=CC(F)=CCC=C2OCc2ccc(F)cc2)n1-c1cc(N)cc(C(=O)O)c1
• InChI: InChI=1S/C26H22F2N2O3.C2H6/c1-16-5-10-24(30(16)22-12-18(26(31)32)11-21(29)14-22)23-13-20(28)3-2-4-25(23)33-15-17-6-8-19(27)9-7-17;1-2/h3-14H,2,15,29H2,1H3,(H,31,32);1-2H3
• InChIKey: QAJHGGXEIUJVFK-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 77.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane?

The IUPAC name of 3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane (CID 142835193) is 3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane.

What is the SMILES notation for 3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane?

The canonical SMILES for 3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane is CC.Cc1ccc(C2=CC(F)=CCC=C2OCc2ccc(F)cc2)n1-c1cc(N)cc(C(=O)O)c1.

What is the InChIKey of 3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane?

The InChIKey is QAJHGGXEIUJVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2O3.C2H6/c1-16-5-10-24(30(16)22-12-18(26(31)32)11-21(29)14-22)23-13-20(28)3-2-4-25(23)33-15-17-6-8-19(27)9-7-17;1-2/h3-14H,2,15,29H2,1H3,(H,31,32);1-2H3.

What are the key properties of 3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane?

3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane has a molecular weight of 478.54 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-[2-[3-fluoro-7-[(4-fluorophenyl)methoxy]cyclohepta-1,3,6-trien-1-yl]-5-methylpyrrol-1-yl]benzoic acid;ethane is sourced from PubChem (CID 142835193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).