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

C24H19Br2Cl2NO5 — CID 126146674

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

methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 126146674) has the molecular formula C24H19Br2Cl2NO5 and a molecular weight of 632.13 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• PubChem CID: 126146674
• Molecular Formula: C24H19Br2Cl2NO5
• Molecular Weight: 632.13 g/mol
• Exact Mass: 628.90
• IUPAC Name: methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)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)c(OCc2ccc(Cl)cc2Cl)c(Br)c1
• InChI: InChI=1S/C24H19Br2Cl2NO5/c1-32-24(31)21-19(20-17(30)3-2-4-18(20)34-23(21)29)12-7-14(25)22(15(26)8-12)33-10-11-5-6-13(27)9-16(11)28/h5-9,19H,2-4,10,29H2,1H3/t19-/m0/s1
• InChIKey: DXXGQEKRKXUCSI-IBGZPJMESA-N
• XLogP: 6.56
• TPSA: 87.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.13
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 126146674) is methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

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

The canonical SMILES for methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)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)c(OCc2ccc(Cl)cc2Cl)c(Br)c1.

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

The InChIKey is DXXGQEKRKXUCSI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H19Br2Cl2NO5/c1-32-24(31)21-19(20-17(30)3-2-4-18(20)34-23(21)29)12-7-14(25)22(15(26)8-12)33-10-11-5-6-13(27)9-16(11)28/h5-9,19H,2-4,10,29H2,1H3/t19-/m0/s1.

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

methyl (4S)-2-amino-4-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 632.13 g/mol, XLogP of 6.56, 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-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 126146674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).