5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid

C20H17NO3 — CID 164628376

IUPAC5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2ccco2)cc(C)c1/C=C/c1cncc(C(=O)O)c1
InChIInChI=1S/C20H17NO3/c1-13-8-16(19-4-3-7-24-19)9-14(2)18(13)6-5-15-10-17(20(22)23)12-21-11-15/h3-12H,1-2H3,(H,22,23)/b6-5+
InChIKeyTZIRDFGGZBPAMZ-AATRIKPKSA-N
MW319.36 g/mol
LogP4.83
Rot. Bonds4

About 5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid

5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid (PubChem CID 164628376) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid
PubChem CID164628376
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid
SMILESCc1cc(-c2ccco2)cc(C)c1/C=C/c1cncc(C(=O)O)c1
InChIInChI=1S/C20H17NO3/c1-13-8-16(19-4-3-7-24-19)9-14(2)18(13)6-5-15-10-17(20(22)23)12-21-11-15/h3-12H,1-2H3,(H,22,23)/b6-5+
InChIKeyTZIRDFGGZBPAMZ-AATRIKPKSA-N
XLogP4.83
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid (CID 164628376) is 5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid is Cc1cc(-c2ccco2)cc(C)c1/C=C/c1cncc(C(=O)O)c1.
What is the InChIKey of 5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid?
The InChIKey is TZIRDFGGZBPAMZ-AATRIKPKSA-N. The full InChI is InChI=1S/C20H17NO3/c1-13-8-16(19-4-3-7-24-19)9-14(2)18(13)6-5-15-10-17(20(22)23)12-21-11-15/h3-12H,1-2H3,(H,22,23)/b6-5+.
What are the key properties of 5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid?
5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(furan-2-yl)-2,6-dimethylphenyl]ethenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 164628376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).