trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide

C22H24Br2N2O3 — CID 136695749

About trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide

trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide (PubChem CID 136695749) has the molecular formula C22H24Br2N2O3 and a molecular weight of 524.25 g/mol. Its IUPAC name is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
• PubChem CID: 136695749
• Molecular Formula: C22H24Br2N2O3
• Molecular Weight: 524.25 g/mol
• Exact Mass: 522.02
• IUPAC Name: trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide
• SMILES: COc1cc(Br)c(Br)c(/C=N\NC(=O)[C@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)c1O
• InChI: InChI=1S/C22H24Br2N2O3/c1-22(2,3)13-7-5-12(6-8-13)14-9-15(14)21(28)26-25-11-16-19(24)17(23)10-18(29-4)20(16)27/h5-8,10-11,14-15,27H,9H2,1-4H3,(H,26,28)/b25-11-/t14-,15+/m1/s1
• InChIKey: VJRVVJJYNOQHPV-WRDQCUHZSA-N
• XLogP: 5.48
• TPSA: 70.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.25
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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 trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide (CID 136695749) is trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide is COc1cc(Br)c(Br)c(/C=N\NC(=O)[C@H]2C[C@@H]2c2ccc(C(C)(C)C)cc2)c1O.

What is the InChIKey of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?

The InChIKey is VJRVVJJYNOQHPV-WRDQCUHZSA-N. The full InChI is InChI=1S/C22H24Br2N2O3/c1-22(2,3)13-7-5-12(6-8-13)14-9-15(14)21(28)26-25-11-16-19(24)17(23)10-18(29-4)20(16)27/h5-8,10-11,14-15,27H,9H2,1-4H3,(H,26,28)/b25-11-/t14-,15+/m1/s1.

What are the key properties of trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide has a molecular weight of 524.25 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-(4-tert-butylphenyl)-N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]cyclopropane-1-carboxamide is sourced from PubChem (CID 136695749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).