methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C24H21BrClNO5 — CID 126133854

About methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 126133854) has the molecular formula C24H21BrClNO5 and a molecular weight of 518.79 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• PubChem CID: 126133854
• Molecular Formula: C24H21BrClNO5
• Molecular Weight: 518.79 g/mol
• Exact Mass: 517.03
• IUPAC Name: methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• SMILES: COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C24H21BrClNO5/c1-30-24(29)22-20(21-17(28)3-2-4-19(21)32-23(22)27)16-11-14(25)7-10-18(16)31-12-13-5-8-15(26)9-6-13/h5-11,20H,2-4,12,27H2,1H3/t20-/m0/s1
• InChIKey: NUSRKJBHPHPKOM-FQEVSTJZSA-N
• XLogP: 5.15
• TPSA: 87.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.79
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The IUPAC name of methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 126133854) is methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

What is the SMILES notation for methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The canonical SMILES for methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

The InChIKey is NUSRKJBHPHPKOM-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21BrClNO5/c1-30-24(29)22-20(21-17(28)3-2-4-19(21)32-23(22)27)16-11-14(25)7-10-18(16)31-12-13-5-8-15(26)9-6-13/h5-11,20H,2-4,12,27H2,1H3/t20-/m0/s1.

What are the key properties of methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?

methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 518.79 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 126133854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).