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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Related Compounds

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CID 150942335
2-(5-acetyl-2-pyridinyl)acetic acid
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CID 68757151
6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid
CID 174194628
6-(aminomethyl)pyridine-3-carboxylic acid;dihydrochloride
CID 71741681
1-[4-(4-benzylphenyl)phenyl]ethanone
CID 67858865
6-benzyl-N-[(1-methylimidazol-4-yl)methyl]pyridine-3-carboxamide
CID 110090871
6-benzyl-N-(1,2-oxazol-3-yl)pyridine-3-carboxamide
CID 110091044
1-[3-benzyl-5-(pyrazin-2-ylmethyl)phenyl]ethanone
CID 22613167
6-acetylpyridine-3-carboxylic acid
CID 22323784
6-[[4-(2-methylpropoxy)-3-propan-2-ylphenyl]methyl]pyridine-3-carboxylic acid
CID 167687017
(6-benzyl-3-pyridinyl)methanamine;ethane
CID 54242306

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).