methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate

C23H25BrFNO3 — CID 166811900

IUPACmethyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
SMILESCCC/C=C(\C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1cccc(Br)c1F
InChIInChI=1S/C23H25BrFNO3/c1-5-6-10-19(23(27)28-4)18-12-7-9-15(2)20(18)14-29-26-16(3)17-11-8-13-21(24)22(17)25/h7-13H,5-6,14H2,1-4H3/b19-10-,26-16+
InChIKeyVBFYDSMBBDHUQZ-WPCUREOJSA-N
MW462.36 g/mol
LogP6.19
Rot. Bonds8

About methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate

methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate (PubChem CID 166811900) has the molecular formula C23H25BrFNO3 and a molecular weight of 462.36 g/mol. Its IUPAC name is methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
PubChem CID166811900
Molecular FormulaC23H25BrFNO3
Molecular Weight462.36 g/mol
Exact Mass461.10
IUPAC Namemethyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate
SMILESCCC/C=C(\C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1cccc(Br)c1F
InChIInChI=1S/C23H25BrFNO3/c1-5-6-10-19(23(27)28-4)18-12-7-9-15(2)20(18)14-29-26-16(3)17-11-8-13-21(24)22(17)25/h7-13H,5-6,14H2,1-4H3/b19-10-,26-16+
InChIKeyVBFYDSMBBDHUQZ-WPCUREOJSA-N
XLogP6.19
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate?
The IUPAC name of methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate (CID 166811900) is methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate.
What is the SMILES notation for methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate?
The canonical SMILES for methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate is CCC/C=C(\C(=O)OC)c1cccc(C)c1CO/N=C(\C)c1cccc(Br)c1F.
What is the InChIKey of methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate?
The InChIKey is VBFYDSMBBDHUQZ-WPCUREOJSA-N. The full InChI is InChI=1S/C23H25BrFNO3/c1-5-6-10-19(23(27)28-4)18-12-7-9-15(2)20(18)14-29-26-16(3)17-11-8-13-21(24)22(17)25/h7-13H,5-6,14H2,1-4H3/b19-10-,26-16+.
What are the key properties of methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate?
methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate has a molecular weight of 462.36 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[2-[[(E)-1-(3-bromo-2-fluorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]hex-2-enoate is sourced from PubChem (CID 166811900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).