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

C25H22Cl2INO6 — CID 126138424

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

methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 126138424) has the molecular formula C25H22Cl2INO6 and a molecular weight of 630.26 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• PubChem CID: 126138424
• Molecular Formula: C25H22Cl2INO6
• Molecular Weight: 630.26 g/mol
• Exact Mass: 628.99
• IUPAC Name: methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
• SMILES: COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OC)c1
• InChI: InChI=1S/C25H22Cl2INO6/c1-32-19-9-13(8-16(28)23(19)34-11-12-6-7-14(26)10-15(12)27)20-21-17(30)4-3-5-18(21)35-24(29)22(20)25(31)33-2/h6-10,20H,3-5,11,29H2,1-2H3/t20-/m0/s1
• InChIKey: LJZKLPCOFVHAEZ-FQEVSTJZSA-N
• XLogP: 5.65
• TPSA: 97.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.26
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 126138424) is methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

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

The canonical SMILES for methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(I)c(OCc2ccc(Cl)cc2Cl)c(OC)c1.

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

The InChIKey is LJZKLPCOFVHAEZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H22Cl2INO6/c1-32-19-9-13(8-16(28)23(19)34-11-12-6-7-14(26)10-15(12)27)20-21-17(30)4-3-5-18(21)35-24(29)22(20)25(31)33-2/h6-10,20H,3-5,11,29H2,1-2H3/t20-/m0/s1.

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

methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 630.26 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 126138424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).