methyl 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C26H27Cl2FN2O6 — CID 54325187

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

methyl 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 54325187) has the molecular formula C26H27Cl2FN2O6 and a molecular weight of 553.41 g/mol. Its IUPAC name is methyl 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 54325187
• Molecular Formula: C26H27Cl2FN2O6
• Molecular Weight: 553.41 g/mol
• Exact Mass: 552.12
• IUPAC Name: methyl 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: COC=C(C(=O)OC)c1ccccc1CON=C(C)C(=NOC)c1ccc(OCC2CC2(Cl)Cl)cc1F
• InChI: InChI=1S/C26H27Cl2FN2O6/c1-16(30-37-13-17-7-5-6-8-20(17)22(15-33-2)25(32)34-3)24(31-35-4)21-10-9-19(11-23(21)29)36-14-18-12-26(18,27)28/h5-11,15,18H,12-14H2,1-4H3
• InChIKey: SUKKLVJALGDLLT-UHFFFAOYSA-N
• XLogP: 5.50
• 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	553.41
LogP ≤ 5	5.50
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 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 54325187) is methyl 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

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

The canonical SMILES for methyl 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1CON=C(C)C(=NOC)c1ccc(OCC2CC2(Cl)Cl)cc1F.

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

The InChIKey is SUKKLVJALGDLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN2O6/c1-16(30-37-13-17-7-5-6-8-20(17)22(15-33-2)25(32)34-3)24(31-35-4)21-10-9-19(11-23(21)29)36-14-18-12-26(18,27)28/h5-11,15,18H,12-14H2,1-4H3.

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

methyl 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 553.41 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 54325187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).