(2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C27H29Cl2NO5 — CID 163965651

About (2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

(2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 163965651) has the molecular formula C27H29Cl2NO5 and a molecular weight of 518.44 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: (2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 163965651
• Molecular Formula: C27H29Cl2NO5
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.14
• IUPAC Name: (2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
• SMILES: COc1ccccc1COC(=O)C1=C(C)N(C[C@H](C)/C=C\CO)C(=O)C[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H29Cl2NO5/c1-17(7-6-12-31)15-30-18(2)26(27(33)35-16-20-8-4-5-9-24(20)34-3)21(14-25(30)32)19-10-11-22(28)23(29)13-19/h4-11,13,17,21,31H,12,14-16H2,1-3H3/b7-6-/t17-,21+/m1/s1
• InChIKey: SLMIYDYUIBJWLH-ZVYDBLGCSA-N
• XLogP: 5.52
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of (2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 163965651) is (2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for (2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for (2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is COc1ccccc1COC(=O)C1=C(C)N(C[C@H](C)/C=C\CO)C(=O)C[C@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

The InChIKey is SLMIYDYUIBJWLH-ZVYDBLGCSA-N. The full InChI is InChI=1S/C27H29Cl2NO5/c1-17(7-6-12-31)15-30-18(2)26(27(33)35-16-20-8-4-5-9-24(20)34-3)21(14-25(30)32)19-10-11-22(28)23(29)13-19/h4-11,13,17,21,31H,12,14-16H2,1-3H3/b7-6-/t17-,21+/m1/s1.

What are the key properties of (2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?

(2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 518.44 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxyphenyl)methyl (4S)-4-(3,4-dichlorophenyl)-1-[(Z,2R)-5-hydroxy-2-methylpent-3-enyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 163965651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).