6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one

C15H19NO3 — CID 170377984

IUPAC6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one
SMILESC=CCc1c(O)cc(OC)c2c1C(=O)N(CCC)C2
InChIInChI=1S/C15H19NO3/c1-4-6-10-12(17)8-13(19-3)11-9-16(7-5-2)15(18)14(10)11/h4,8,17H,1,5-7,9H2,2-3H3
InChIKeyZAQIOMLLMQBTTP-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.50
Rot. Bonds5

About 6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one

6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one (PubChem CID 170377984) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one
PubChem CID170377984
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one
SMILESC=CCc1c(O)cc(OC)c2c1C(=O)N(CCC)C2
InChIInChI=1S/C15H19NO3/c1-4-6-10-12(17)8-13(19-3)11-9-16(7-5-2)15(18)14(10)11/h4,8,17H,1,5-7,9H2,2-3H3
InChIKeyZAQIOMLLMQBTTP-UHFFFAOYSA-N
XLogP2.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one?
The IUPAC name of 6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one (CID 170377984) is 6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one.
What is the SMILES notation for 6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one?
The canonical SMILES for 6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one is C=CCc1c(O)cc(OC)c2c1C(=O)N(CCC)C2.
What is the InChIKey of 6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one?
The InChIKey is ZAQIOMLLMQBTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-6-10-12(17)8-13(19-3)11-9-16(7-5-2)15(18)14(10)11/h4,8,17H,1,5-7,9H2,2-3H3.
What are the key properties of 6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one?
6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one has a molecular weight of 261.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-methoxy-7-prop-2-enyl-2-propyl-3H-isoindol-1-one is sourced from PubChem (CID 170377984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).