5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid

C34H28N2O8 — CID 87964454

About 5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid

5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid (PubChem CID 87964454) has the molecular formula C34H28N2O8 and a molecular weight of 592.60 g/mol. Its IUPAC name is 5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
• PubChem CID: 87964454
• Molecular Formula: C34H28N2O8
• Molecular Weight: 592.60 g/mol
• Exact Mass: 592.18
• IUPAC Name: 5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
• SMILES: O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(/C=N/Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O
• InChI: InChI=1S/C34H28N2O8/c37-31(26-17-28(33(40)41)29(34(42)43)18-27(26)32(38)39)36(30-15-7-11-23-10-4-5-14-25(23)30)20-22-9-6-8-21(16-22)19-35-44-24-12-2-1-3-13-24/h1-6,8-10,12-14,16-19,30H,7,11,15,20H2,(H,38,39)(H,40,41)(H,42,43)/b35-19+/t30-/m0/s1
• InChIKey: WKZLYTXGEIDAGG-RVGYRORASA-N
• XLogP: 5.91
• TPSA: 153.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?

The IUPAC name of 5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid (CID 87964454) is 5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid.

What is the SMILES notation for 5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?

The canonical SMILES for 5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid is O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(/C=N/Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O.

What is the InChIKey of 5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?

The InChIKey is WKZLYTXGEIDAGG-RVGYRORASA-N. The full InChI is InChI=1S/C34H28N2O8/c37-31(26-17-28(33(40)41)29(34(42)43)18-27(26)32(38)39)36(30-15-7-11-23-10-4-5-14-25(23)30)20-22-9-6-8-21(16-22)19-35-44-24-12-2-1-3-13-24/h1-6,8-10,12-14,16-19,30H,7,11,15,20H2,(H,38,39)(H,40,41)(H,42,43)/b35-19+/t30-/m0/s1.

What are the key properties of 5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid?

5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid has a molecular weight of 592.60 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-[(E)-phenoxyiminomethyl]phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 87964454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).