(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one

C18H14O5 — CID 135053016

IUPAC(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one
SMILESCOc1cc2c(cc1C)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C18H14O5/c1-10-5-12-15(8-14(10)20-2)23-17(18(12)19)7-11-3-4-13-16(6-11)22-9-21-13/h3-8H,9H2,1-2H3/b17-7-
InChIKeyUDAOZPPFLFOORH-IDUWFGFVSA-N
MW310.31 g/mol
LogP3.35
Rot. Bonds2

About (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one

(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one (PubChem CID 135053016) has the molecular formula C18H14O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one
PubChem CID135053016
Molecular FormulaC18H14O5
Molecular Weight310.31 g/mol
Exact Mass310.08
IUPAC Name(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one
SMILESCOc1cc2c(cc1C)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C18H14O5/c1-10-5-12-15(8-14(10)20-2)23-17(18(12)19)7-11-3-4-13-16(6-11)22-9-21-13/h3-8H,9H2,1-2H3/b17-7-
InChIKeyUDAOZPPFLFOORH-IDUWFGFVSA-N
XLogP3.35
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-1-benzofuran-3-one
CID 14547034
(2Z)-5,6-dimethyl-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 18823789
[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
CID 4894615
2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(4-methoxyphenyl)acetamide
CID 4901998
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-methoxyfuran-2-one
CID 45035089
2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]-N-(2,6-dimethylphenyl)acetamide
CID 4907657
(2Z)-2-[(4-hexoxy-3-methoxyphenyl)methylidene]-5,6-dimethyl-1-benzofuran-3-one
CID 18823848
[(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl] benzoate
CID 15480866
3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one
CID 71353553
methyl 2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 4833797
methyl (2R)-2-[[2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7002902
[(2E)-2-[(4-methylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 1,3-benzodioxole-5-carboxylate
CID 2008183

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one (CID 135053016) is (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one is COc1cc2c(cc1C)C(=O)/C(=C/c1ccc3c(c1)OCO3)O2.
What is the InChIKey of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one?
The InChIKey is UDAOZPPFLFOORH-IDUWFGFVSA-N. The full InChI is InChI=1S/C18H14O5/c1-10-5-12-15(8-14(10)20-2)23-17(18(12)19)7-11-3-4-13-16(6-11)22-9-21-13/h3-8H,9H2,1-2H3/b17-7-.
What are the key properties of (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one?
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one has a molecular weight of 310.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-6-methoxy-5-methyl-1-benzofuran-3-one is sourced from PubChem (CID 135053016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).