ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate

C29H29F3N2O6 — CID 4612146

About ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate

ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate (PubChem CID 4612146) has the molecular formula C29H29F3N2O6 and a molecular weight of 558.55 g/mol. Its IUPAC name is ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate
• PubChem CID: 4612146
• Molecular Formula: C29H29F3N2O6
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.20
• IUPAC Name: ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate
• SMILES: CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C29H29F3N2O6/c1-4-38-27(37)25-23(24-19(35)13-28(2,3)14-21(24)40-26(25)33)18-10-5-6-11-20(18)39-15-22(36)34-17-9-7-8-16(12-17)29(30,31)32/h5-12,23H,4,13-15,33H2,1-3H3,(H,34,36)
• InChIKey: AWWDANBFMOZDKM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 116.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate?

The IUPAC name of ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate (CID 4612146) is ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate.

What is the SMILES notation for ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate?

The canonical SMILES for ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate?

The InChIKey is AWWDANBFMOZDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O6/c1-4-38-27(37)25-23(24-19(35)13-28(2,3)14-21(24)40-26(25)33)18-10-5-6-11-20(18)39-15-22(36)34-17-9-7-8-16(12-17)29(30,31)32/h5-12,23H,4,13-15,33H2,1-3H3,(H,34,36).

What are the key properties of ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate?

ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate has a molecular weight of 558.55 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-amino-7,7-dimethyl-5-oxo-4-[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-6,8-dihydro-4H-chromene-3-carboxylate is sourced from PubChem (CID 4612146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).