4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde

C22H17ClN2O2 — CID 88914951

IUPAC4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde
SMILESCc1ccc(CN2Cc3cc(-c4ccncc4C=O)cc(Cl)c3C2=O)cc1
InChIInChI=1S/C22H17ClN2O2/c1-14-2-4-15(5-3-14)11-25-12-17-8-16(9-20(23)21(17)22(25)27)19-6-7-24-10-18(19)13-26/h2-10,13H,11-12H2,1H3
InChIKeyLXIPQHJPFWLLSF-UHFFFAOYSA-N
MW376.84 g/mol
LogP4.68
Rot. Bonds4

About 4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde

4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde (PubChem CID 88914951) has the molecular formula C22H17ClN2O2 and a molecular weight of 376.84 g/mol. Its IUPAC name is 4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde
PubChem CID88914951
Molecular FormulaC22H17ClN2O2
Molecular Weight376.84 g/mol
Exact Mass376.10
IUPAC Name4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde
SMILESCc1ccc(CN2Cc3cc(-c4ccncc4C=O)cc(Cl)c3C2=O)cc1
InChIInChI=1S/C22H17ClN2O2/c1-14-2-4-15(5-3-14)11-25-12-17-8-16(9-20(23)21(17)22(25)27)19-6-7-24-10-18(19)13-26/h2-10,13H,11-12H2,1H3
InChIKeyLXIPQHJPFWLLSF-UHFFFAOYSA-N
XLogP4.68
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 54.68
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 4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde?
The IUPAC name of 4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde (CID 88914951) is 4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde is Cc1ccc(CN2Cc3cc(-c4ccncc4C=O)cc(Cl)c3C2=O)cc1.
What is the InChIKey of 4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde?
The InChIKey is LXIPQHJPFWLLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2/c1-14-2-4-15(5-3-14)11-25-12-17-8-16(9-20(23)21(17)22(25)27)19-6-7-24-10-18(19)13-26/h2-10,13H,11-12H2,1H3.
What are the key properties of 4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde?
4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde has a molecular weight of 376.84 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-2-[(4-methylphenyl)methyl]-1-oxo-3H-isoindol-5-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 88914951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).