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

C19H13FN2O3Se — CID 139208043

IUPAC2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc1F
InChIInChI=1S/C19H13FN2O3Se/c1-10-17(19(23)24)26-18(22-10)12-3-5-14(13(7-12)9-21)11-4-6-16(25-2)15(20)8-11/h3-8H,1-2H3,(H,23,24)
InChIKeyCNZVTBICZKIRLX-UHFFFAOYSA-N
MW415.28 g/mol
LogP3.50
Rot. Bonds4

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

2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid (PubChem CID 139208043) has the molecular formula C19H13FN2O3Se and a molecular weight of 415.28 g/mol. Its IUPAC name is 2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
PubChem CID139208043
Molecular FormulaC19H13FN2O3Se
Molecular Weight415.28 g/mol
Exact Mass416.01
IUPAC Name2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc1F
InChIInChI=1S/C19H13FN2O3Se/c1-10-17(19(23)24)26-18(22-10)12-3-5-14(13(7-12)9-21)11-4-6-16(25-2)15(20)8-11/h3-8H,1-2H3,(H,23,24)
InChIKeyCNZVTBICZKIRLX-UHFFFAOYSA-N
XLogP3.50
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-cyano-4-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
CID 73387519
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
ethyl 2-(3-cyano-4-pentoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 85469746
2-(4-cyano-3-fluorophenyl)-1-(3-fluoro-4-methoxyphenyl)imidazole-4-carboxylic acid
CID 118626615
ethyl 2-(3-cyano-4-prop-2-enoxyphenyl)-4-methyl-1,3-selenazole-5-carboxylate
CID 85469749
3-chloro-4-(3-fluoro-4-methoxyphenyl)benzoic acid
CID 81308426
2-[3-cyano-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid
CID 144634503
[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
5-(3-fluoro-4-methoxyphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 82118011
2-[7-cyano-2-(1,2-dideuteriopropan-2-yl)-1-benzofuran-5-yl]-4-methyl-1,3-selenazole-5-carboxylic acid
CID 141472059
(E)-3-[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1,3-thiazol-5-yl]but-2-enoic acid
CID 110447088

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid (CID 139208043) is 2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid is COc1ccc(-c2ccc(-c3nc(C)c(C(=O)O)[se]3)cc2C#N)cc1F.
What is the InChIKey of 2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
The InChIKey is CNZVTBICZKIRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2O3Se/c1-10-17(19(23)24)26-18(22-10)12-3-5-14(13(7-12)9-21)11-4-6-16(25-2)15(20)8-11/h3-8H,1-2H3,(H,23,24).
What are the key properties of 2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid?
2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid has a molecular weight of 415.28 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-(3-fluoro-4-methoxyphenyl)phenyl]-4-methyl-1,3-selenazole-5-carboxylic acid is sourced from PubChem (CID 139208043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).