(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one

C22H24N2O4 — CID 145361821

IUPAC(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESCOc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C/c1cccnc1)O2
InChIInChI=1S/C22H24N2O4/c1-24-9-6-15(7-10-24)19-16(26-2)12-17(27-3)20-21(25)18(28-22(19)20)11-14-5-4-8-23-13-14/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3/b18-11-
InChIKeyPUGNXHNZOIDUBZ-WQRHYEAKSA-N
MW380.44 g/mol
LogP3.52
Rot. Bonds4

About (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one

(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one (PubChem CID 145361821) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
PubChem CID145361821
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one
SMILESCOc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C/c1cccnc1)O2
InChIInChI=1S/C22H24N2O4/c1-24-9-6-15(7-10-24)19-16(26-2)12-17(27-3)20-21(25)18(28-22(19)20)11-14-5-4-8-23-13-14/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3/b18-11-
InChIKeyPUGNXHNZOIDUBZ-WQRHYEAKSA-N
XLogP3.52
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one (CID 145361821) is (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one is COc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C/c1cccnc1)O2.
What is the InChIKey of (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
The InChIKey is PUGNXHNZOIDUBZ-WQRHYEAKSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-24-9-6-15(7-10-24)19-16(26-2)12-17(27-3)20-21(25)18(28-22(19)20)11-14-5-4-8-23-13-14/h4-5,8,11-13,15H,6-7,9-10H2,1-3H3/b18-11-.
What are the key properties of (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one?
(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one has a molecular weight of 380.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-(pyridin-3-ylmethylidene)-1-benzofuran-3-one is sourced from PubChem (CID 145361821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).