methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C27H30Br2N2O6 — CID 59973020

About methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 59973020) has the molecular formula C27H30Br2N2O6 and a molecular weight of 638.35 g/mol. Its IUPAC name is methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 59973020
• Molecular Formula: C27H30Br2N2O6
• Molecular Weight: 638.35 g/mol
• Exact Mass: 636.05
• IUPAC Name: methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(C)/C(=N/OC)c1ccc(OCC2(C)CC2(Br)Br)cc1
• InChI: InChI=1S/C27H30Br2N2O6/c1-18(30-37-14-20-8-6-7-9-22(20)23(15-33-3)25(32)34-4)24(31-35-5)19-10-12-21(13-11-19)36-17-26(2)16-27(26,28)29/h6-13,15H,14,16-17H2,1-5H3/b23-15+,30-18+,31-24-
• InChIKey: KIKOBNOQQYYCIZ-VLOBPLCISA-N
• XLogP: 6.07
• TPSA: 87.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.35
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 59973020) is methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1CO/N=C(C)/C(=N/OC)c1ccc(OCC2(C)CC2(Br)Br)cc1.

What is the InChIKey of methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is KIKOBNOQQYYCIZ-VLOBPLCISA-N. The full InChI is InChI=1S/C27H30Br2N2O6/c1-18(30-37-14-20-8-6-7-9-22(20)23(15-33-3)25(32)34-4)24(31-35-5)19-10-12-21(13-11-19)36-17-26(2)16-27(26,28)29/h6-13,15H,14,16-17H2,1-5H3/b23-15+,30-18+,31-24-.

What are the key properties of methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 638.35 g/mol, XLogP of 6.07, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 59973020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).