(2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one

C24H27NO4 — CID 134815513

IUPAC(2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
SMILESCOc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C/c1ccccc1C)O2
InChIInChI=1S/C24H27NO4/c1-15-7-5-6-8-17(15)13-20-23(26)22-19(28-4)14-18(27-3)21(24(22)29-20)16-9-11-25(2)12-10-16/h5-8,13-14,16H,9-12H2,1-4H3/b20-13-
InChIKeyCNGFTEBSFFETJW-MOSHPQCFSA-N
MW393.48 g/mol
LogP4.44
Rot. Bonds4

About (2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one

(2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (PubChem CID 134815513) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
PubChem CID134815513
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
SMILESCOc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C/c1ccccc1C)O2
InChIInChI=1S/C24H27NO4/c1-15-7-5-6-8-17(15)13-20-23(26)22-19(28-4)14-18(27-3)21(24(22)29-20)16-9-11-25(2)12-10-16/h5-8,13-14,16H,9-12H2,1-4H3/b20-13-
InChIKeyCNGFTEBSFFETJW-MOSHPQCFSA-N
XLogP4.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (CID 134815513) is (2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is COc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C/c1ccccc1C)O2.
What is the InChIKey of (2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The InChIKey is CNGFTEBSFFETJW-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H27NO4/c1-15-7-5-6-8-17(15)13-20-23(26)22-19(28-4)14-18(27-3)21(24(22)29-20)16-9-11-25(2)12-10-16/h5-8,13-14,16H,9-12H2,1-4H3/b20-13-.
What are the key properties of (2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
(2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one has a molecular weight of 393.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dimethoxy-2-[(2-methylphenyl)methylidene]-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is sourced from PubChem (CID 134815513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).