(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate

C21H18Br2N2O4 — CID 5007598

IUPAC(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1
InChIInChI=1S/C21H18Br2N2O4/c1-12-7-17(22)20(18(23)8-12)28-10-14-3-5-15(6-4-14)21(27)29-11-19(26)16(9-24)13(2)25/h3-8H,10-11,25H2,1-2H3
InChIKeyXRROZOICPWQJHF-UHFFFAOYSA-N
MW522.19 g/mol
LogP4.58
Rot. Bonds7

About (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate

(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate (PubChem CID 5007598) has the molecular formula C21H18Br2N2O4 and a molecular weight of 522.19 g/mol. Its IUPAC name is (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
PubChem CID5007598
Molecular FormulaC21H18Br2N2O4
Molecular Weight522.19 g/mol
Exact Mass519.96
IUPAC Name(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
SMILESCC(N)=C(C#N)C(=O)COC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1
InChIInChI=1S/C21H18Br2N2O4/c1-12-7-17(22)20(18(23)8-12)28-10-14-3-5-15(6-4-14)21(27)29-11-19(26)16(9-24)13(2)25/h3-8H,10-11,25H2,1-2H3
InChIKeyXRROZOICPWQJHF-UHFFFAOYSA-N
XLogP4.58
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.19
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2388389
(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2383767
(4-amino-3-cyano-2-oxopent-3-enyl) pyridine-4-carboxylate
CID 2999729
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2357080
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 4995377
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 4270710
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 6051702
[(E)-4-amino-3-cyano-2-oxopent-3-enyl] 2-(4-methylbenzoyl)benzoate
CID 6533680
N-(cyclohexylideneamino)-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
CID 3316986
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-oxochromene-2-carboxylate
CID 98591714
N-[1-(4-chlorophenyl)ethylideneamino]-4-[(2,6-dibromo-4-methylphenoxy)methyl]benzamide
CID 3906048
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 98408633

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The IUPAC name of (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate (CID 5007598) is (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate.
What is the SMILES notation for (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The canonical SMILES for (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate is CC(N)=C(C#N)C(=O)COC(=O)c1ccc(COc2c(Br)cc(C)cc2Br)cc1.
What is the InChIKey of (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The InChIKey is XRROZOICPWQJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2N2O4/c1-12-7-17(22)20(18(23)8-12)28-10-14-3-5-15(6-4-14)21(27)29-11-19(26)16(9-24)13(2)25/h3-8H,10-11,25H2,1-2H3.
What are the key properties of (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate has a molecular weight of 522.19 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 5007598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).