methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate

C15H14BrF7N2O4 — CID 126042313

IUPACmethyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate
SMILESCCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C15H14BrF7N2O4/c1-3-28-10-5-8(4-9(16)12(10)29-7-11(26)27-2)6-24-25-15(22,23)13(17,18)14(19,20)21/h4-6,25H,3,7H2,1-2H3/b24-6+
InChIKeyQNSYTDZNXVESKY-GFXGDVFHSA-N
MW499.18 g/mol
LogP4.11
Rot. Bonds9

About methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate

methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate (PubChem CID 126042313) has the molecular formula C15H14BrF7N2O4 and a molecular weight of 499.18 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate
PubChem CID126042313
Molecular FormulaC15H14BrF7N2O4
Molecular Weight499.18 g/mol
Exact Mass498.00
IUPAC Namemethyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate
SMILESCCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C15H14BrF7N2O4/c1-3-28-10-5-8(4-9(16)12(10)29-7-11(26)27-2)6-24-25-15(22,23)13(17,18)14(19,20)21/h4-6,25H,3,7H2,1-2H3/b24-6+
InChIKeyQNSYTDZNXVESKY-GFXGDVFHSA-N
XLogP4.11
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.18
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate with MolForge

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Related Compounds

N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126045651
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-methoxyphenoxy]acetic acid
CID 126048086
2-[2-bromo-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-6-iodophenoxy]acetic acid
CID 126051909
methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126198692
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044821
methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126112428
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5152750
ethyl 2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-ethoxyphenoxy]acetate
CID 168535693
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126054819
ethyl 2-[2-bromo-6-ethoxy-4-(hydroxyiminomethyl)phenoxy]acetate
CID 57361037
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-ethylanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4664861
methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 4536340

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate (CID 126042313) is methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate is CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate?
The InChIKey is QNSYTDZNXVESKY-GFXGDVFHSA-N. The full InChI is InChI=1S/C15H14BrF7N2O4/c1-3-28-10-5-8(4-9(16)12(10)29-7-11(26)27-2)6-24-25-15(22,23)13(17,18)14(19,20)21/h4-6,25H,3,7H2,1-2H3/b24-6+.
What are the key properties of methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate?
methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate has a molecular weight of 499.18 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-6-ethoxy-4-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 126042313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).