methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate

C19H17BrF3N3O6 — CID 126112428

IUPACmethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCC(=O)OC
InChIInChI=1S/C19H17BrF3N3O6/c1-3-31-16-7-11(6-13(20)18(16)32-10-17(27)30-2)9-24-25-14-5-4-12(19(21,22)23)8-15(14)26(28)29/h4-9,25H,3,10H2,1-2H3/b24-9-
InChIKeyKUPXTOXMBWTCMW-OPVMPGTRSA-N
MW520.26 g/mol
LogP4.77
Rot. Bonds9

About methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 126112428) has the molecular formula C19H17BrF3N3O6 and a molecular weight of 520.26 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID126112428
Molecular FormulaC19H17BrF3N3O6
Molecular Weight520.26 g/mol
Exact Mass519.03
IUPAC Namemethyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCC(=O)OC
InChIInChI=1S/C19H17BrF3N3O6/c1-3-31-16-7-11(6-13(20)18(16)32-10-17(27)30-2)9-24-25-14-5-4-12(19(21,22)23)8-15(14)26(28)29/h4-9,25H,3,10H2,1-2H3/b24-9-
InChIKeyKUPXTOXMBWTCMW-OPVMPGTRSA-N
XLogP4.77
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.26
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126110212
2-[[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 126105061
2-[2-bromo-6-iodo-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 126080552
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112982
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126072954
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126072767
N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111143
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126115143
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126099255
N-[(Z)-[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126112950
N-(2-bromo-4,5-dimethylphenyl)-2-[2-bromo-4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetamide
CID 126011785
N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate (CID 126112428) is methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate is CCOc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is KUPXTOXMBWTCMW-OPVMPGTRSA-N. The full InChI is InChI=1S/C19H17BrF3N3O6/c1-3-31-16-7-11(6-13(20)18(16)32-10-17(27)30-2)9-24-25-14-5-4-12(19(21,22)23)8-15(14)26(28)29/h4-9,25H,3,10H2,1-2H3/b24-9-.
What are the key properties of methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 520.26 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-6-ethoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126112428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).