3-benzoylquinoline-2-carbaldehyde;ethane;methane

C23H31NO2 — CID 159716405

IUPAC3-benzoylquinoline-2-carbaldehyde;ethane;methane
SMILESC.C.CC.CC.O=Cc1nc2ccccc2cc1C(=O)c1ccccc1
InChIInChI=1S/C17H11NO2.2C2H6.2CH4/c19-11-16-14(17(20)12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)18-16;2*1-2;;/h1-11H;2*1-2H3;2*1H4
InChIKeyMZMIPZRTUKYQHC-UHFFFAOYSA-N
MW353.51 g/mol
LogP6.60
Rot. Bonds3

About 3-benzoylquinoline-2-carbaldehyde;ethane;methane

3-benzoylquinoline-2-carbaldehyde;ethane;methane (PubChem CID 159716405) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-benzoylquinoline-2-carbaldehyde;ethane;methane.

Molecular Properties

Compound Name3-benzoylquinoline-2-carbaldehyde;ethane;methane
PubChem CID159716405
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name3-benzoylquinoline-2-carbaldehyde;ethane;methane
SMILESC.C.CC.CC.O=Cc1nc2ccccc2cc1C(=O)c1ccccc1
InChIInChI=1S/C17H11NO2.2C2H6.2CH4/c19-11-16-14(17(20)12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)18-16;2*1-2;;/h1-11H;2*1-2H3;2*1H4
InChIKeyMZMIPZRTUKYQHC-UHFFFAOYSA-N
XLogP6.60
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoylquinoline-2-carbaldehyde;ethane;methane?
The IUPAC name of 3-benzoylquinoline-2-carbaldehyde;ethane;methane (CID 159716405) is 3-benzoylquinoline-2-carbaldehyde;ethane;methane.
What is the SMILES notation for 3-benzoylquinoline-2-carbaldehyde;ethane;methane?
The canonical SMILES for 3-benzoylquinoline-2-carbaldehyde;ethane;methane is C.C.CC.CC.O=Cc1nc2ccccc2cc1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoylquinoline-2-carbaldehyde;ethane;methane?
The InChIKey is MZMIPZRTUKYQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2.2C2H6.2CH4/c19-11-16-14(17(20)12-6-2-1-3-7-12)10-13-8-4-5-9-15(13)18-16;2*1-2;;/h1-11H;2*1-2H3;2*1H4.
What are the key properties of 3-benzoylquinoline-2-carbaldehyde;ethane;methane?
3-benzoylquinoline-2-carbaldehyde;ethane;methane has a molecular weight of 353.51 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoylquinoline-2-carbaldehyde;ethane;methane is sourced from PubChem (CID 159716405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).