2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid

C19H16N2O3Se — CID 144634507

IUPAC2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid
SMILESCOc1cccc(-c2ccc(C3NC(C)=C(C(=O)O)[Se]3)cc2C#N)c1
InChIInChI=1S/C19H16N2O3Se/c1-11-17(19(22)23)25-18(21-11)13-6-7-16(14(8-13)10-20)12-4-3-5-15(9-12)24-2/h3-9,18,21H,1-2H3,(H,22,23)
InChIKeyZBVQTDQBILKHJR-UHFFFAOYSA-N
MW399.31 g/mol
LogP2.86
Rot. Bonds4

About 2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid

2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid (PubChem CID 144634507) has the molecular formula C19H16N2O3Se and a molecular weight of 399.31 g/mol. Its IUPAC name is 2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid
PubChem CID144634507
Molecular FormulaC19H16N2O3Se
Molecular Weight399.31 g/mol
Exact Mass400.03
IUPAC Name2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid
SMILESCOc1cccc(-c2ccc(C3NC(C)=C(C(=O)O)[Se]3)cc2C#N)c1
InChIInChI=1S/C19H16N2O3Se/c1-11-17(19(22)23)25-18(21-11)13-6-7-16(14(8-13)10-20)12-4-3-5-15(9-12)24-2/h3-9,18,21H,1-2H3,(H,22,23)
InChIKeyZBVQTDQBILKHJR-UHFFFAOYSA-N
XLogP2.86
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(3-methoxyphenyl)benzonitrile
CID 171663277
1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid
CID 162647609
4-fluoro-2-(3-methoxyphenyl)-5-methylbenzonitrile
CID 172914645
2-(3-methoxyphenyl)-3-methylbenzonitrile
CID 172915337
5-cyclopropyl-2-(3-methylphenyl)benzonitrile
CID 156557850
2-hydroxy-4-(3-methoxyphenyl)-6-oxo-1H-pyridine-3-carbonitrile
CID 116862214
4-(3-methoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 82114912
5-cyano-4-(3-methoxyphenyl)-2-methyl-6-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 121333439
4-[2-(3-methoxyphenyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584675
1-[3-methoxy-4-(3-methoxyphenyl)phenyl]ethanone
CID 20716225
5-chloro-2-(3-methoxyphenyl)benzoic acid
CID 39232676
3-fluoro-5-(3-methoxyphenyl)-4-methylbenzoic acid
CID 176508636

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid (CID 144634507) is 2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid is COc1cccc(-c2ccc(C3NC(C)=C(C(=O)O)[Se]3)cc2C#N)c1.
What is the InChIKey of 2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid?
The InChIKey is ZBVQTDQBILKHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3Se/c1-11-17(19(22)23)25-18(21-11)13-6-7-16(14(8-13)10-20)12-4-3-5-15(9-12)24-2/h3-9,18,21H,1-2H3,(H,22,23).
What are the key properties of 2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid?
2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid has a molecular weight of 399.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid is sourced from PubChem (CID 144634507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).