N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

C34H33F6N3O8 — CID 117077923

About N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077923) has the molecular formula C34H33F6N3O8 and a molecular weight of 725.64 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 117077923
• Molecular Formula: C34H33F6N3O8
• Molecular Weight: 725.64 g/mol
• Exact Mass: 725.22
• IUPAC Name: N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccnc4ccccc34)cc1OCCN(C)C)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H31N3O4.2C2HF3O2/c1-33(2)14-15-36-29-18-20(24-12-13-31-26-7-5-4-6-25(24)26)8-10-27(29)32-30(34)22-16-21-17-23(35-3)9-11-28(21)37-19-22;2*3-2(4,5)1(6)7/h4-13,17-18,22H,14-16,19H2,1-3H3,(H,32,34);2*(H,6,7)
• InChIKey: ZYGJUQJHJDEINN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 147.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.64
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 117077923) is N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccnc4ccccc34)cc1OCCN(C)C)CO2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZYGJUQJHJDEINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4.2C2HF3O2/c1-33(2)14-15-36-29-18-20(24-12-13-31-26-7-5-4-6-25(24)26)8-10-27(29)32-30(34)22-16-21-17-23(35-3)9-11-28(21)37-19-22;2*3-2(4,5)1(6)7/h4-13,17-18,22H,14-16,19H2,1-3H3,(H,32,34);2*(H,6,7).

What are the key properties of N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 725.64 g/mol, XLogP of 6.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethoxy]-4-quinolin-4-ylphenyl]-6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).