2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one

C16H13ClFNO4 — CID 144518868

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one
SMILESCc1c(O)c(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C16H13ClFNO4/c1-7-9-6-19(5-8-2-3-11(18)10(17)4-8)16(23)12(9)14(21)15(22)13(7)20/h2-4,20-22H,5-6H2,1H3
InChIKeyXCFLMLHVQOJASN-UHFFFAOYSA-N
MW337.73 g/mol
LogP3.06
Rot. Bonds2

About 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one

2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one (PubChem CID 144518868) has the molecular formula C16H13ClFNO4 and a molecular weight of 337.73 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one
PubChem CID144518868
Molecular FormulaC16H13ClFNO4
Molecular Weight337.73 g/mol
Exact Mass337.05
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one
SMILESCc1c(O)c(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIInChI=1S/C16H13ClFNO4/c1-7-9-6-19(5-8-2-3-11(18)10(17)4-8)16(23)12(9)14(21)15(22)13(7)20/h2-4,20-22H,5-6H2,1H3
InChIKeyXCFLMLHVQOJASN-UHFFFAOYSA-N
XLogP3.06
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-N,N-dimethyl-1-oxo-3H-isoindole-4-sulfonamide
CID 71455940
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-N,N-dimethyl-1-oxo-5-phenyl-3H-isoindole-4-sulfonamide
CID 71495836
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-5-phenyl-3H-isoindol-1-one
CID 71461385
2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-4-methyl-3H-isoindol-1-one;1-hydroxypyrrolidine-2-carboxylic acid;methanol
CID 144518865
1-[1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71238977
2-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 175867188
2-(2-aminoethyl)-6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
CID 54720506
(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-8,13-dihydroxy-12,12,15-trimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 54735108
(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[[2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-1-oxo-3H-isoindol-4-yl]sulfonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71496499
6-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(dimethylcarbamoyl)phenyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
CID 69060978
5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 59344745
6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
CID 69065871

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one (CID 144518868) is 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one is Cc1c(O)c(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one?
The InChIKey is XCFLMLHVQOJASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4/c1-7-9-6-19(5-8-2-3-11(18)10(17)4-8)16(23)12(9)14(21)15(22)13(7)20/h2-4,20-22H,5-6H2,1H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one?
2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one has a molecular weight of 337.73 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-5,6,7-trihydroxy-4-methyl-3H-isoindol-1-one is sourced from PubChem (CID 144518868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).