ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C23H29FN2O5 — CID 143018513

About ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 143018513) has the molecular formula C23H29FN2O5 and a molecular weight of 432.49 g/mol. Its IUPAC name is ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 143018513
• Molecular Formula: C23H29FN2O5
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.21
• IUPAC Name: ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(O)ccc1F
• InChI: InChI=1S/C23H29FN2O5/c1-4-31-22(29)21-17(12-30-8-7-25)26-16-10-23(2,3)11-18(28)20(16)19(21)14-9-13(27)5-6-15(14)24/h5-6,9,19,26-27H,4,7-8,10-12,25H2,1-3H3
• InChIKey: XBRLEZKIYSQAKL-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 110.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 143018513) is ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(COCCN)NC2=C(C(=O)CC(C)(C)C2)C1c1cc(O)ccc1F.

What is the InChIKey of ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is XBRLEZKIYSQAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5/c1-4-31-22(29)21-17(12-30-8-7-25)26-16-10-23(2,3)11-18(28)20(16)19(21)14-9-13(27)5-6-15(14)24/h5-6,9,19,26-27H,4,7-8,10-12,25H2,1-3H3.

What are the key properties of ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 432.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-aminoethoxymethyl)-4-(2-fluoro-5-hydroxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 143018513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).