[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate

C23H23BrN2O4 — CID 19217881

IUPAC[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(C)cc2Br)cc1
InChIInChI=1S/C23H23BrN2O4/c1-3-4-11-26-23(28)18(14-25)13-17-6-8-19(9-7-17)30-22(27)15-29-21-10-5-16(2)12-20(21)24/h5-10,12-13H,3-4,11,15H2,1-2H3,(H,26,28)/b18-13+
InChIKeyQOZWCJSUFMUYEQ-QGOAFFKASA-N
MW471.35 g/mol
LogP4.57
Rot. Bonds9

About [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate (PubChem CID 19217881) has the molecular formula C23H23BrN2O4 and a molecular weight of 471.35 g/mol. Its IUPAC name is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate
PubChem CID19217881
Molecular FormulaC23H23BrN2O4
Molecular Weight471.35 g/mol
Exact Mass470.08
IUPAC Name[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(C)cc2Br)cc1
InChIInChI=1S/C23H23BrN2O4/c1-3-4-11-26-23(28)18(14-25)13-17-6-8-19(9-7-17)30-22(27)15-29-21-10-5-16(2)12-20(21)24/h5-10,12-13H,3-4,11,15H2,1-2H3,(H,26,28)/b18-13+
InChIKeyQOZWCJSUFMUYEQ-QGOAFFKASA-N
XLogP4.57
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19218149
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19217374
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate
CID 19217976
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate
CID 19203339
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 19217508
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2,4-dibromophenoxy)acetate
CID 19196531
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate
CID 19217709
(E)-3-(3-butoxy-4-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 30883856
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19217472
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate
CID 19219976
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 19179624
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(2-bromo-4-ethylphenoxy)butanoate
CID 19219679

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate?
The IUPAC name of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate (CID 19217881) is [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate?
The canonical SMILES for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate is CCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccc(C)cc2Br)cc1.
What is the InChIKey of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate?
The InChIKey is QOZWCJSUFMUYEQ-QGOAFFKASA-N. The full InChI is InChI=1S/C23H23BrN2O4/c1-3-4-11-26-23(28)18(14-25)13-17-6-8-19(9-7-17)30-22(27)15-29-21-10-5-16(2)12-20(21)24/h5-10,12-13H,3-4,11,15H2,1-2H3,(H,26,28)/b18-13+.
What are the key properties of [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate?
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate has a molecular weight of 471.35 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate is sourced from PubChem (CID 19217881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).