ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

C19H19Br2N3O4 — CID 137127495

About ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate

ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (PubChem CID 137127495) has the molecular formula C19H19Br2N3O4 and a molecular weight of 513.19 g/mol. Its IUPAC name is ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
• PubChem CID: 137127495
• Molecular Formula: C19H19Br2N3O4
• Molecular Weight: 513.19 g/mol
• Exact Mass: 510.97
• IUPAC Name: ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
• SMILES: CCOC(=O)N[C@@H](CC(=O)N/N=C\c1cc(Br)c(O)c(Br)c1)c1ccccc1
• InChI: InChI=1S/C19H19Br2N3O4/c1-2-28-19(27)23-16(13-6-4-3-5-7-13)10-17(25)24-22-11-12-8-14(20)18(26)15(21)9-12/h3-9,11,16,26H,2,10H2,1H3,(H,23,27)(H,24,25)/b22-11-/t16-/m0/s1
• InChIKey: OWBVJJOOSSDKDV-VBHHZLGVSA-N
• XLogP: 4.24
• TPSA: 100.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.19
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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 N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?

The IUPAC name of ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate (CID 137127495) is ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate.

What is the SMILES notation for ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?

The canonical SMILES for ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is CCOC(=O)N[C@@H](CC(=O)N/N=C\c1cc(Br)c(O)c(Br)c1)c1ccccc1.

What is the InChIKey of ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?

The InChIKey is OWBVJJOOSSDKDV-VBHHZLGVSA-N. The full InChI is InChI=1S/C19H19Br2N3O4/c1-2-28-19(27)23-16(13-6-4-3-5-7-13)10-17(25)24-22-11-12-8-14(20)18(26)15(21)9-12/h3-9,11,16,26H,2,10H2,1H3,(H,23,27)(H,24,25)/b22-11-/t16-/m0/s1.

What are the key properties of ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate?

ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate has a molecular weight of 513.19 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(1S)-3-[(2Z)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate is sourced from PubChem (CID 137127495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).