(3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one

C19H19NO2 — CID 11000853

IUPAC(3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one
SMILESCCCOc1ccc2c(c1)C(=O)N(C)/C2=C\c1ccccc1
InChIInChI=1S/C19H19NO2/c1-3-11-22-15-9-10-16-17(13-15)19(21)20(2)18(16)12-14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3/b18-12-
InChIKeyUXCWYVKGWUCLOT-PDGQHHTCSA-N
MW293.37 g/mol
LogP4.06
Rot. Bonds4

About (3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one

(3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one (PubChem CID 11000853) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one.

Molecular Properties

Compound Name(3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one
PubChem CID11000853
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name(3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one
SMILESCCCOc1ccc2c(c1)C(=O)N(C)/C2=C\c1ccccc1
InChIInChI=1S/C19H19NO2/c1-3-11-22-15-9-10-16-17(13-15)19(21)20(2)18(16)12-14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3/b18-12-
InChIKeyUXCWYVKGWUCLOT-PDGQHHTCSA-N
XLogP4.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one?
The IUPAC name of (3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one (CID 11000853) is (3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one.
What is the SMILES notation for (3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one?
The canonical SMILES for (3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one is CCCOc1ccc2c(c1)C(=O)N(C)/C2=C\c1ccccc1.
What is the InChIKey of (3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one?
The InChIKey is UXCWYVKGWUCLOT-PDGQHHTCSA-N. The full InChI is InChI=1S/C19H19NO2/c1-3-11-22-15-9-10-16-17(13-15)19(21)20(2)18(16)12-14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3/b18-12-.
What are the key properties of (3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one?
(3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one has a molecular weight of 293.37 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-2-methyl-6-propoxyisoindol-1-one is sourced from PubChem (CID 11000853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).