ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C26H25FN2O8 — CID 1226398

About ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 1226398) has the molecular formula C26H25FN2O8 and a molecular weight of 512.49 g/mol. Its IUPAC name is ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• PubChem CID: 1226398
• Molecular Formula: C26H25FN2O8
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.16
• IUPAC Name: ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• SMILES: CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2cc(F)ccc2[N+](=O)[O-])c1
• InChI: InChI=1S/C26H25FN2O8/c1-3-35-26(31)24-22(23-18(30)5-4-6-20(23)37-25(24)28)14-7-10-19(34-2)15(11-14)13-36-21-12-16(27)8-9-17(21)29(32)33/h7-12,22H,3-6,13,28H2,1-2H3/t22-/m0/s1
• InChIKey: GOQROLTYLOTOOB-QFIPXVFZSA-N
• XLogP: 4.18
• TPSA: 140.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The IUPAC name of ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 1226398) is ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

What is the SMILES notation for ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The canonical SMILES for ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(COc2cc(F)ccc2[N+](=O)[O-])c1.

What is the InChIKey of ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The InChIKey is GOQROLTYLOTOOB-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25FN2O8/c1-3-35-26(31)24-22(23-18(30)5-4-6-20(23)37-25(24)28)14-7-10-19(34-2)15(11-14)13-36-21-12-16(27)8-9-17(21)29(32)33/h7-12,22H,3-6,13,28H2,1-2H3/t22-/m0/s1.

What are the key properties of ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 512.49 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 1226398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).