5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate

C28H29FNO5+ — CID 159170001

About 5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate

5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate (PubChem CID 159170001) has the molecular formula C28H29FNO5+ and a molecular weight of 478.54 g/mol. Its IUPAC name is 5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate.

Molecular Properties

• Compound Name: 5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate
• PubChem CID: 159170001
• Molecular Formula: C28H29FNO5+
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.20
• IUPAC Name: 5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate
• SMILES: COc1ccc(C2=C(O)C(=CC3=[N+](CCCCCOC=O)c4ccc(F)cc4C3(C)C)C2=O)cc1
• InChI: InChI=1S/C28H28FNO5/c1-28(2)22-15-19(29)9-12-23(22)30(13-5-4-6-14-35-17-31)24(28)16-21-26(32)25(27(21)33)18-7-10-20(34-3)11-8-18/h7-12,15-17H,4-6,13-14H2,1-3H3/p+1
• InChIKey: LKSVWSQIARDJDZ-UHFFFAOYSA-O
• XLogP: 5.03
• TPSA: 75.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate?

The IUPAC name of 5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate (CID 159170001) is 5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate.

What is the SMILES notation for 5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate?

The canonical SMILES for 5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate is COc1ccc(C2=C(O)C(=CC3=[N+](CCCCCOC=O)c4ccc(F)cc4C3(C)C)C2=O)cc1.

What is the InChIKey of 5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate?

The InChIKey is LKSVWSQIARDJDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H28FNO5/c1-28(2)22-15-19(29)9-12-23(22)30(13-5-4-6-14-35-17-31)24(28)16-21-26(32)25(27(21)33)18-7-10-20(34-3)11-8-18/h7-12,15-17H,4-6,13-14H2,1-3H3/p+1.

What are the key properties of 5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate?

5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate has a molecular weight of 478.54 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate is sourced from PubChem (CID 159170001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).