ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate

C30H33Cl2N3O6 — CID 126159522

About ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate

ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 126159522) has the molecular formula C30H33Cl2N3O6 and a molecular weight of 602.52 g/mol. Its IUPAC name is ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126159522
• Molecular Formula: C30H33Cl2N3O6
• Molecular Weight: 602.52 g/mol
• Exact Mass: 601.17
• IUPAC Name: ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)CCCOc3ccc(Cl)cc3Cl)o2)c1
• InChI: InChI=1S/C30H33Cl2N3O6/c1-4-39-30(38)21-8-5-7-20(16-21)26-13-11-23(41-26)18-33-35-29(37)25(15-19(2)3)34-28(36)9-6-14-40-27-12-10-22(31)17-24(27)32/h5,7-8,10-13,16-19,25H,4,6,9,14-15H2,1-3H3,(H,34,36)(H,35,37)/b33-18-/t25-/m0/s1
• InChIKey: MEPWVRAHDVSIPV-YLQRHQPKSA-N
• XLogP: 6.27
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.52
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate (CID 126159522) is ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)CCCOc3ccc(Cl)cc3Cl)o2)c1.

What is the InChIKey of ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

The InChIKey is MEPWVRAHDVSIPV-YLQRHQPKSA-N. The full InChI is InChI=1S/C30H33Cl2N3O6/c1-4-39-30(38)21-8-5-7-20(16-21)26-13-11-23(41-26)18-33-35-29(37)25(15-19(2)3)34-28(36)9-6-14-40-27-12-10-22(31)17-24(27)32/h5,7-8,10-13,16-19,25H,4,6,9,14-15H2,1-3H3,(H,34,36)(H,35,37)/b33-18-/t25-/m0/s1.

What are the key properties of ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate?

ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 602.52 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[(Z)-[[(2S)-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylpentanoyl]hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126159522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).