ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate

C30H24ClF4NO7S — CID 58938249

About ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate

ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate (PubChem CID 58938249) has the molecular formula C30H24ClF4NO7S and a molecular weight of 654.03 g/mol. Its IUPAC name is ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate
• PubChem CID: 58938249
• Molecular Formula: C30H24ClF4NO7S
• Molecular Weight: 654.03 g/mol
• Exact Mass: 653.09
• IUPAC Name: ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate
• SMILES: CCOC(=O)CS(=O)(=O)Cc1cccc(-c2c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(=O)oc3cc(Cl)c(C)cc23)c1
• InChI: InChI=1S/C30H24ClF4NO7S/c1-3-42-27(38)15-44(40,41)14-17-5-4-6-18(10-17)28-20-9-16(2)23(31)13-25(20)43-29(39)21(28)12-26(37)36-24-8-7-19(32)11-22(24)30(33,34)35/h4-11,13H,3,12,14-15H2,1-2H3,(H,36,37)
• InChIKey: JEZORJQNDFPKEM-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 119.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.03
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate (CID 58938249) is ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate.

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

The canonical SMILES for ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate is CCOC(=O)CS(=O)(=O)Cc1cccc(-c2c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(=O)oc3cc(Cl)c(C)cc23)c1.

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

The InChIKey is JEZORJQNDFPKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClF4NO7S/c1-3-42-27(38)15-44(40,41)14-17-5-4-6-18(10-17)28-20-9-16(2)23(31)13-25(20)43-29(39)21(28)12-26(37)36-24-8-7-19(32)11-22(24)30(33,34)35/h4-11,13H,3,12,14-15H2,1-2H3,(H,36,37).

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

ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate has a molecular weight of 654.03 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylsulfonyl]acetate is sourced from PubChem (CID 58938249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).