[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate

C26H21BrN2O3 — CID 2350270

IUPAC[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c(C)c1
InChIInChI=1S/C26H21BrN2O3/c1-16-12-17(2)24(18(3)13-16)29-25(30)21(15-28)14-19-4-10-23(11-5-19)32-26(31)20-6-8-22(27)9-7-20/h4-14H,1-3H3,(H,29,30)/b21-14+
InChIKeyLKZMMUMOJHIRME-KGENOOAVSA-N
MW489.37 g/mol
LogP6.14
Rot. Bonds5

About [4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate

[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate (PubChem CID 2350270) has the molecular formula C26H21BrN2O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate
PubChem CID2350270
Molecular FormulaC26H21BrN2O3
Molecular Weight489.37 g/mol
Exact Mass488.07
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate
SMILESCc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c(C)c1
InChIInChI=1S/C26H21BrN2O3/c1-16-12-17(2)24(18(3)13-16)29-25(30)21(15-28)14-19-4-10-23(11-5-19)32-26(31)20-6-8-22(27)9-7-20/h4-14H,1-3H3,(H,29,30)/b21-14+
InChIKeyLKZMMUMOJHIRME-KGENOOAVSA-N
XLogP6.14
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-methoxybenzoate
CID 2350257
methyl 4-[[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenoxy]methyl]benzoate
CID 17279964
[4-[2-cyano-3-(3,4-dimethylanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4637257
[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1186987
[4-[(Z)-2-cyano-3-(4-cyanoanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 1187005
[4-[2-cyano-3-(2-fluoroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4581544
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
[4-[(Z)-2-cyano-3-oxo-3-(4-sulfamoylanilino)prop-1-enyl]phenyl] 4-methylbenzoate
CID 1070909
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3134539
(Z)-3-(3-chloro-4-hydroxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 60593610
[4-[2-cyano-3-(2-methoxy-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 4279559
methyl 4-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]benzoate
CID 124551858

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate (CID 2350270) is [4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate is Cc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c(C)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate?
The InChIKey is LKZMMUMOJHIRME-KGENOOAVSA-N. The full InChI is InChI=1S/C26H21BrN2O3/c1-16-12-17(2)24(18(3)13-16)29-25(30)21(15-28)14-19-4-10-23(11-5-19)32-26(31)20-6-8-22(27)9-7-20/h4-14H,1-3H3,(H,29,30)/b21-14+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate?
[4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate has a molecular weight of 489.37 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-oxo-3-(2,4,6-trimethylanilino)prop-1-enyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 2350270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).