methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate

C21H14BrNO3 — CID 2973602

IUPACmethyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C=C(C#N)c2ccc(Br)cc2)o1
InChIInChI=1S/C21H14BrNO3/c1-25-21(24)19-5-3-2-4-18(19)20-11-10-17(26-20)12-15(13-23)14-6-8-16(22)9-7-14/h2-12H,1H3
InChIKeyIHDMGBNNIKWEPY-UHFFFAOYSA-N
MW408.25 g/mol
LogP5.56
Rot. Bonds4

About methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate

methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate (PubChem CID 2973602) has the molecular formula C21H14BrNO3 and a molecular weight of 408.25 g/mol. Its IUPAC name is methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate
PubChem CID2973602
Molecular FormulaC21H14BrNO3
Molecular Weight408.25 g/mol
Exact Mass407.02
IUPAC Namemethyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C=C(C#N)c2ccc(Br)cc2)o1
InChIInChI=1S/C21H14BrNO3/c1-25-21(24)19-5-3-2-4-18(19)20-11-10-17(26-20)12-15(13-23)14-6-8-16(22)9-7-14/h2-12H,1H3
InChIKeyIHDMGBNNIKWEPY-UHFFFAOYSA-N
XLogP5.56
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.25
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[5-[2-cyano-2-(3-cyanophenyl)ethenyl]furan-2-yl]benzoate
CID 5110877
methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 2713030
2-(4-bromophenyl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2978223
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
CID 126365236
methyl 2-[5-[(E)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6888698
methyl 2-[5-[(E)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6106209
3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 941435
methyl 2-(5-acetylfuran-2-yl)benzoate
CID 16649203
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 726351
4-[(E)-1-cyano-2-[5-(2-nitrophenyl)furan-2-yl]ethenyl]benzonitrile
CID 967455
3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 1363825

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate (CID 2973602) is methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(C=C(C#N)c2ccc(Br)cc2)o1.
What is the InChIKey of methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate?
The InChIKey is IHDMGBNNIKWEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO3/c1-25-21(24)19-5-3-2-4-18(19)20-11-10-17(26-20)12-15(13-23)14-6-8-16(22)9-7-14/h2-12H,1H3.
What are the key properties of methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate?
methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate has a molecular weight of 408.25 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-(4-bromophenyl)-2-cyanoethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 2973602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).