2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione

C16H11ClFNO3 — CID 71032330

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione
SMILESCc1c(O)ccc2c1C(=O)N(Cc1cccc(Cl)c1F)C2=O
InChIInChI=1S/C16H11ClFNO3/c1-8-12(20)6-5-10-13(8)16(22)19(15(10)21)7-9-3-2-4-11(17)14(9)18/h2-6,20H,7H2,1H3
InChIKeyABSWAUXQSIIFFI-UHFFFAOYSA-N
MW319.72 g/mol
LogP3.29
Rot. Bonds2

About 2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione

2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione (PubChem CID 71032330) has the molecular formula C16H11ClFNO3 and a molecular weight of 319.72 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione
PubChem CID71032330
Molecular FormulaC16H11ClFNO3
Molecular Weight319.72 g/mol
Exact Mass319.04
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione
SMILESCc1c(O)ccc2c1C(=O)N(Cc1cccc(Cl)c1F)C2=O
InChIInChI=1S/C16H11ClFNO3/c1-8-12(20)6-5-10-13(8)16(22)19(15(10)21)7-9-3-2-4-11(17)14(9)18/h2-6,20H,7H2,1H3
InChIKeyABSWAUXQSIIFFI-UHFFFAOYSA-N
XLogP3.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-Chloranyl-4-Fluoranyl-Phenyl)methyl]-6,7-Bis(Oxidanyl)isoindol-1-One
CID 24774366
2-(3-chloro-4-fluorobenzyl)-4,5-dihydroxy-1H-isoindole-1,3(2H)-dione
CID 25196811
2-(3-Chloro-2-Fluorobenzyl)-6,7-Dihydroxy-2,3-Dihydro-1h-Isoindol-1-One
CID 44189323
2-(3-Chloro-2-Fluorobenzyl)-4,5-Dihydroxy-1h-Isoindole-1,3(2h)-Dione
CID 45273166
1,3-Dihydroisoindol-2-yl-(4-hydroxy-3-propan-2-ylphenyl)methanone
CID 11955466
(5-Chloro-1,3-dihydroisoindol-2-yl)-(2,4-dihydroxy-5-propan-2-ylphenyl)methanone
CID 11955508
2-[(3-Chlorophenyl)methyl]-4,5-dihydroxy-isoindoline-1,3-dione
CID 25196816
2-(5-Chloro-2-fluorobenzyl)-4,5-dihydroxyisoindoline-1,3-dione
CID 25196929
2-(4-Fluoro-3-methylbenzyl)-4,5-dihydroxyisoindoline-1,3-dione
CID 25197038
2-[(3-Chlorophenyl)methyl]-6,7-dihydroxy-isoindolin-1-one
CID 44189321
2-(5-Chloro-2,4-difluorobenzyl)-6,7-dihydroxyisoindolin-1-one
CID 44189324
2-(5-Chloro-2,4-difluorobenzyl)-4,5-dihydroxyisoindoline-1,3-dione
CID 45267180

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione (CID 71032330) is 2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione is Cc1c(O)ccc2c1C(=O)N(Cc1cccc(Cl)c1F)C2=O.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione?
The InChIKey is ABSWAUXQSIIFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNO3/c1-8-12(20)6-5-10-13(8)16(22)19(15(10)21)7-9-3-2-4-11(17)14(9)18/h2-6,20H,7H2,1H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione?
2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione has a molecular weight of 319.72 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-5-hydroxy-4-methylisoindole-1,3-dione is sourced from PubChem (CID 71032330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).