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

C26H31NO7 — CID 134815402

IUPAC(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1cc(OC)c(/C=C2\Oc3c(c(OC)cc(OC)c3C3CCN(C)CC3)C2=O)c(OC)c1
InChIInChI=1S/C26H31NO7/c1-27-9-7-15(8-10-27)23-20(32-5)14-21(33-6)24-25(28)22(34-26(23)24)13-17-18(30-3)11-16(29-2)12-19(17)31-4/h11-15H,7-10H2,1-6H3/b22-13-
InChIKeyQSVBFWHHUWGYGP-XKZIYDEJSA-N
MW469.53 g/mol
LogP4.16
Rot. Bonds7

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

(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 134815402) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID134815402
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1cc(OC)c(/C=C2\Oc3c(c(OC)cc(OC)c3C3CCN(C)CC3)C2=O)c(OC)c1
InChIInChI=1S/C26H31NO7/c1-27-9-7-15(8-10-27)23-20(32-5)14-21(33-6)24-25(28)22(34-26(23)24)13-17-18(30-3)11-16(29-2)12-19(17)31-4/h11-15H,7-10H2,1-6H3/b22-13-
InChIKeyQSVBFWHHUWGYGP-XKZIYDEJSA-N
XLogP4.16
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Rohitukine
CID 13422573
Benzofuranone deriv. 4
CID 6538898
CID 13422576
CID 13422576
2,3,5-Trimethyl-6-[3-Oxo-3-(Piperidin-1-Yl)propyl]-7h-Furo[3,2-G][1]benzopyran-7-One
CID 4914255
Benzofuranone deriv. 5
CID 6538899
Benzofuranone deriv. 7
CID 6538901
3-cyclohexyl-5-fluoro-6-methyl-7-(2-morpholin-4-ylethoxy)-4H-chromen-4-one
CID 73755208
(Z)-2-(furan-2-ylmethylene)-6-hydroxy-7-((4-methylpiperidin-1-yl)methyl)benzofuran-3(2H)-one
CID 6220280
5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-(3-methylphenyl)-2,3-dihydrochromen-4-one
CID 168281565
5,7-dihydroxy-8-[(3R,4S)-3-hydroxy-1-methylpiperidin-4-yl]-2-phenyl-2,3-dihydrochromen-4-one
CID 168289661
(Z)-7-((dimethylamino)methyl)-6-hydroxy-2-((E)-3-phenylallylidene)benzofuran-3(2H)-one
CID 1940326
(Z)-2-(4-methoxybenzylidene)-3-oxo-2,3-dihydrobenzofuran-6-yl morpholine-4-carboxylate
CID 1992456

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one (CID 134815402) is (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is COc1cc(OC)c(/C=C2\Oc3c(c(OC)cc(OC)c3C3CCN(C)CC3)C2=O)c(OC)c1.
What is the InChIKey of (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is QSVBFWHHUWGYGP-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H31NO7/c1-27-9-7-15(8-10-27)23-20(32-5)14-21(33-6)24-25(28)22(34-26(23)24)13-17-18(30-3)11-16(29-2)12-19(17)31-4/h11-15H,7-10H2,1-6H3/b22-13-.
What are the key properties of (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one?
(2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 469.53 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-2-[(2,4,6-trimethoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 134815402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).