ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C23H22BrNO6 — CID 51389683

About ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 51389683) has the molecular formula C23H22BrNO6 and a molecular weight of 488.33 g/mol. Its IUPAC name is ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• PubChem CID: 51389683
• Molecular Formula: C23H22BrNO6
• Molecular Weight: 488.33 g/mol
• Exact Mass: 487.06
• IUPAC Name: ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• SMILES: CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1
• InChI: InChI=1S/C23H22BrNO6/c1-2-28-23(27)21-20(19-16(26)4-3-5-17(19)31-22(21)25)18-11-10-15(30-18)12-29-14-8-6-13(24)7-9-14/h6-11,20H,2-5,12,25H2,1H3/t20-/m1/s1
• InChIKey: RACGHSICEIFOCC-HXUWFJFHSA-N
• XLogP: 4.48
• TPSA: 100.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.33
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The IUPAC name of ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 51389683) is ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

What is the SMILES notation for ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The canonical SMILES for ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(Br)cc2)o1.

What is the InChIKey of ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The InChIKey is RACGHSICEIFOCC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H22BrNO6/c1-2-28-23(27)21-20(19-16(26)4-3-5-17(19)31-22(21)25)18-11-10-15(30-18)12-29-14-8-6-13(24)7-9-14/h6-11,20H,2-5,12,25H2,1H3/t20-/m1/s1.

What are the key properties of ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 488.33 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-2-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 51389683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).