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

C19H19ClFNO3 — CID 71454198

IUPAC5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
SMILESCCCCc1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C19H19ClFNO3/c1-2-3-4-12-8-13-10-22(19(25)16(13)18(24)17(12)23)9-11-5-6-15(21)14(20)7-11/h5-8,23-24H,2-4,9-10H2,1H3
InChIKeyKVIQPVBHOWUTFH-UHFFFAOYSA-N
MW363.82 g/mol
LogP4.39
Rot. Bonds5

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

5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one (PubChem CID 71454198) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
PubChem CID71454198
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC Name5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one
SMILESCCCCc1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C19H19ClFNO3/c1-2-3-4-12-8-13-10-22(19(25)16(13)18(24)17(12)23)9-11-5-6-15(21)14(20)7-11/h5-8,23-24H,2-4,9-10H2,1H3
InChIKeyKVIQPVBHOWUTFH-UHFFFAOYSA-N
XLogP4.39
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The IUPAC name of 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one (CID 71454198) is 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one.
What is the SMILES notation for 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The canonical SMILES for 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one is CCCCc1cc2c(c(O)c1O)C(=O)N(Cc1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
The InChIKey is KVIQPVBHOWUTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3/c1-2-3-4-12-8-13-10-22(19(25)16(13)18(24)17(12)23)9-11-5-6-15(21)14(20)7-11/h5-8,23-24H,2-4,9-10H2,1H3.
What are the key properties of 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one?
5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one has a molecular weight of 363.82 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-6,7-dihydroxy-3H-isoindol-1-one is sourced from PubChem (CID 71454198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).