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

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

methyl (4S)-2-amino-4-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 126132651) has the molecular formula C24H20Cl2INO5 and a molecular weight of 600.24 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Name	methyl (4S)-2-amino-4-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID	126132651
Molecular Formula	C24H20Cl2INO5
Molecular Weight	600.24 g/mol
Exact Mass	598.98
IUPAC Name	methyl (4S)-2-amino-4-[3,5-dichloro-4-[(4-iodophenyl)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(Cl)c(OCc2ccc(I)cc2)c(Cl)c1
InChI	InChI=1S/C24H20Cl2INO5/c1-31-24(30)21-19(20-17(29)3-2-4-18(20)33-23(21)28)13-9-15(25)22(16(26)10-13)32-11-12-5-7-14(27)8-6-12/h5-10,19H,2-4,11,28H2,1H3/t19-/m0/s1
InChIKey	NOZSXGXJQZHZBC-IBGZPJMESA-N
XLogP	5.64
TPSA	87.85 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.24
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-2-amino-4-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 126132651) is methyl (4S)-2-amino-4-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

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

The canonical SMILES for methyl (4S)-2-amino-4-[3,5-dichloro-4-[(4-iodophenyl)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(Cl)c(OCc2ccc(I)cc2)c(Cl)c1.

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

The InChIKey is NOZSXGXJQZHZBC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H20Cl2INO5/c1-31-24(30)21-19(20-17(29)3-2-4-18(20)33-23(21)28)13-9-15(25)22(16(26)10-13)32-11-12-5-7-14(27)8-6-12/h5-10,19H,2-4,11,28H2,1H3/t19-/m0/s1.

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

methyl (4S)-2-amino-4-[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 600.24 g/mol, XLogP of 5.64, 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-dichloro-4-[(4-iodophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 126132651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).