methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate

C31H26F4INO5 — CID 89338764

About methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate

methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate (PubChem CID 89338764) has the molecular formula C31H26F4INO5 and a molecular weight of 695.45 g/mol. Its IUPAC name is methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate
• PubChem CID: 89338764
• Molecular Formula: C31H26F4INO5
• Molecular Weight: 695.45 g/mol
• Exact Mass: 695.08
• IUPAC Name: methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate
• SMILES: COC(=O)CCCc1cccc(-c2c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(=O)oc3cc(CI)c(C)cc23)c1
• InChI: InChI=1S/C31H26F4INO5/c1-17-11-22-26(13-20(17)16-36)42-30(40)23(15-27(38)37-25-10-9-21(32)14-24(25)31(33,34)35)29(22)19-7-3-5-18(12-19)6-4-8-28(39)41-2/h3,5,7,9-14H,4,6,8,15-16H2,1-2H3,(H,37,38)
• InChIKey: YDOWGKFMECKISA-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 85.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.45
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate?

The IUPAC name of methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate (CID 89338764) is methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate.

What is the SMILES notation for methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate?

The canonical SMILES for methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate is COC(=O)CCCc1cccc(-c2c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(=O)oc3cc(CI)c(C)cc23)c1.

What is the InChIKey of methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate?

The InChIKey is YDOWGKFMECKISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4INO5/c1-17-11-22-26(13-20(17)16-36)42-30(40)23(15-27(38)37-25-10-9-21(32)14-24(25)31(33,34)35)29(22)19-7-3-5-18(12-19)6-4-8-28(39)41-2/h3,5,7,9-14H,4,6,8,15-16H2,1-2H3,(H,37,38).

What are the key properties of methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate?

methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate has a molecular weight of 695.45 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-7-(iodomethyl)-6-methyl-2-oxochromen-4-yl]phenyl]butanoate is sourced from PubChem (CID 89338764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).