2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione

C21H15ClN2O3 — CID 153418731

IUPAC2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnc(Cl)c(-c2ccc(CO)cc2)c1
InChIInChI=1S/C21H15ClN2O3/c22-19-18(15-7-5-13(12-25)6-8-15)9-14(10-23-19)11-24-20(26)16-3-1-2-4-17(16)21(24)27/h1-10,25H,11-12H2
InChIKeySPTGKGOVIRZIFW-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.69
Rot. Bonds4

About 2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione

2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione (PubChem CID 153418731) has the molecular formula C21H15ClN2O3 and a molecular weight of 378.82 g/mol. Its IUPAC name is 2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
PubChem CID153418731
Molecular FormulaC21H15ClN2O3
Molecular Weight378.82 g/mol
Exact Mass378.08
IUPAC Name2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cnc(Cl)c(-c2ccc(CO)cc2)c1
InChIInChI=1S/C21H15ClN2O3/c22-19-18(15-7-5-13(12-25)6-8-15)9-14(10-23-19)11-24-20(26)16-3-1-2-4-17(16)21(24)27/h1-10,25H,11-12H2
InChIKeySPTGKGOVIRZIFW-UHFFFAOYSA-N
XLogP3.69
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[[6-(4-chloro-2-methoxyphenyl)-5-(4-chlorophenyl)-3-pyridinyl]methyl]isoindole-1,3-dione
CID 134227564
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
4-[(1,3-dioxoisoindol-2-yl)methyl]benzenesulfonyl chloride;sulfurochloridic acid
CID 159849106
2-[[4-[(2R,4R,6S)-4-[(4,5-dichloroimidazol-1-yl)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
CID 6700851
2-[(2,4-dichloropyrimidin-5-yl)methyl]isoindole-1,3-dione
CID 118626942
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
2-[(5-chloropyrazin-2-yl)methyl]isoindole-1,3-dione
CID 103054453
6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
CID 175160869
2-[[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyrimidin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
CID 6682595
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione (CID 153418731) is 2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cnc(Cl)c(-c2ccc(CO)cc2)c1.
What is the InChIKey of 2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione?
The InChIKey is SPTGKGOVIRZIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3/c22-19-18(15-7-5-13(12-25)6-8-15)9-14(10-23-19)11-24-20(26)16-3-1-2-4-17(16)21(24)27/h1-10,25H,11-12H2.
What are the key properties of 2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione?
2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione has a molecular weight of 378.82 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-5-[4-(hydroxymethyl)phenyl]-3-pyridinyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 153418731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).