(E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid

C24H23NO6 — CID 23948258

About (E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid

(E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid (PubChem CID 23948258) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is (E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
• PubChem CID: 23948258
• Molecular Formula: C24H23NO6
• Molecular Weight: 421.45 g/mol
• Exact Mass: 421.15
• IUPAC Name: (E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid
• SMILES: COc1ccc([C@@H](OC(=O)Nc2cccc3ccccc23)[C@@H](C)/C=C/C(=O)O)cc1O
• InChI: InChI=1S/C24H23NO6/c1-15(10-13-22(27)28)23(17-11-12-21(30-2)20(26)14-17)31-24(29)25-19-9-5-7-16-6-3-4-8-18(16)19/h3-15,23,26H,1-2H3,(H,25,29)(H,27,28)/b13-10+/t15-,23-/m0/s1
• InChIKey: LHIGRJOBKDQUBA-AFSGMLBISA-N
• XLogP: 5.12
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.45
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid?

The IUPAC name of (E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid (CID 23948258) is (E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid.

What is the SMILES notation for (E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid?

The canonical SMILES for (E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid is COc1ccc([C@@H](OC(=O)Nc2cccc3ccccc23)[C@@H](C)/C=C/C(=O)O)cc1O.

What is the InChIKey of (E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid?

The InChIKey is LHIGRJOBKDQUBA-AFSGMLBISA-N. The full InChI is InChI=1S/C24H23NO6/c1-15(10-13-22(27)28)23(17-11-12-21(30-2)20(26)14-17)31-24(29)25-19-9-5-7-16-6-3-4-8-18(16)19/h3-15,23,26H,1-2H3,(H,25,29)(H,27,28)/b13-10+/t15-,23-/m0/s1.

What are the key properties of (E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid?

(E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid has a molecular weight of 421.45 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S,5S)-5-(3-hydroxy-4-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylcarbamoyloxy)pent-2-enoic acid is sourced from PubChem (CID 23948258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).