6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone

C27H24N2O3 — CID 161401140

IUPAC6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone
SMILESCC(=O)c1ccc(Cc2ccccc2)nc1.O=C(O)c1ccc(Cc2ccccc2)nc1
InChIInChI=1S/C14H13NO.C13H11NO2/c1-11(16)13-7-8-14(15-10-13)9-12-5-3-2-4-6-12;15-13(16)11-6-7-12(14-9-11)8-10-4-2-1-3-5-10/h2-8,10H,9H2,1H3;1-7,9H,8H2,(H,15,16)
InChIKeyVUGGMNIZADKADB-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.25
Rot. Bonds6

About 6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone

6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone (PubChem CID 161401140) has the molecular formula C27H24N2O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone
PubChem CID161401140
Molecular FormulaC27H24N2O3
Molecular Weight424.50 g/mol
Exact Mass424.18
IUPAC Name6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone
SMILESCC(=O)c1ccc(Cc2ccccc2)nc1.O=C(O)c1ccc(Cc2ccccc2)nc1
InChIInChI=1S/C14H13NO.C13H11NO2/c1-11(16)13-7-8-14(15-10-13)9-12-5-3-2-4-6-12;15-13(16)11-6-7-12(14-9-11)8-10-4-2-1-3-5-10/h2-8,10H,9H2,1H3;1-7,9H,8H2,(H,15,16)
InChIKeyVUGGMNIZADKADB-UHFFFAOYSA-N
XLogP5.25
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone?
The IUPAC name of 6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone (CID 161401140) is 6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone.
What is the SMILES notation for 6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone?
The canonical SMILES for 6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone is CC(=O)c1ccc(Cc2ccccc2)nc1.O=C(O)c1ccc(Cc2ccccc2)nc1.
What is the InChIKey of 6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone?
The InChIKey is VUGGMNIZADKADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO.C13H11NO2/c1-11(16)13-7-8-14(15-10-13)9-12-5-3-2-4-6-12;15-13(16)11-6-7-12(14-9-11)8-10-4-2-1-3-5-10/h2-8,10H,9H2,1H3;1-7,9H,8H2,(H,15,16).
What are the key properties of 6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone?
6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone has a molecular weight of 424.50 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone is sourced from PubChem (CID 161401140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).