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

C30H25ClF4N2O5 — CID 58938251

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

ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylamino]acetate (PubChem CID 58938251) has the molecular formula C30H25ClF4N2O5 and a molecular weight of 604.98 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]methylamino]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]methylamino]acetate
• PubChem CID: 58938251
• Molecular Formula: C30H25ClF4N2O5
• Molecular Weight: 604.98 g/mol
• Exact Mass: 604.14
• IUPAC Name: ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylamino]acetate
• SMILES: CCOC(=O)CNCc1cccc(-c2c(CC(=O)Nc3ccc(F)cc3C(F)(F)F)c(=O)oc3cc(Cl)c(C)cc23)c1
• InChI: InChI=1S/C30H25ClF4N2O5/c1-3-41-27(39)15-36-14-17-5-4-6-18(10-17)28-20-9-16(2)23(31)13-25(20)42-29(40)21(28)12-26(38)37-24-8-7-19(32)11-22(24)30(33,34)35/h4-11,13,36H,3,12,14-15H2,1-2H3,(H,37,38)
• InChIKey: JMZKIZQDMCJCDU-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 97.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.98
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]methylamino]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]methylamino]acetate (CID 58938251) is ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylamino]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]methylamino]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]methylamino]acetate is CCOC(=O)CNCc1cccc(-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]methylamino]acetate?

The InChIKey is JMZKIZQDMCJCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF4N2O5/c1-3-41-27(39)15-36-14-17-5-4-6-18(10-17)28-20-9-16(2)23(31)13-25(20)42-29(40)21(28)12-26(38)37-24-8-7-19(32)11-22(24)30(33,34)35/h4-11,13,36H,3,12,14-15H2,1-2H3,(H,37,38).

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]methylamino]acetate?

ethyl 2-[[3-[7-chloro-3-[2-[4-fluoro-2-(trifluoromethyl)anilino]-2-oxoethyl]-6-methyl-2-oxochromen-4-yl]phenyl]methylamino]acetate has a molecular weight of 604.98 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]methylamino]acetate is sourced from PubChem (CID 58938251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).