(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one

C25H29NO5 — CID 29105021

IUPAC(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
SMILESCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C2=O)c(OC)c1
InChIInChI=1S/C25H29NO5/c1-15-9-16(2)13-26(12-15)14-20-21(27)8-7-19-24(28)23(31-25(19)20)10-17-5-6-18(29-3)11-22(17)30-4/h5-8,10-11,15-16,27H,9,12-14H2,1-4H3/b23-10-/t15-,16-/m0/s1
InChIKeyXVNJBHAHCONFDC-PBVJIJQYSA-N
MW423.51 g/mol
LogP4.50
Rot. Bonds5

About (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one

(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one (PubChem CID 29105021) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
PubChem CID29105021
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Name(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
SMILESCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C2=O)c(OC)c1
InChIInChI=1S/C25H29NO5/c1-15-9-16(2)13-26(12-15)14-20-21(27)8-7-19-24(28)23(31-25(19)20)10-17-5-6-18(29-3)11-22(17)30-4/h5-8,10-11,15-16,27H,9,12-14H2,1-4H3/b23-10-/t15-,16-/m0/s1
InChIKeyXVNJBHAHCONFDC-PBVJIJQYSA-N
XLogP4.50
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493957
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
(2E)-2-[(2-chlorophenyl)methylidene]-7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 110275641
7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 4969797
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 29021345
(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105215
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 163181650
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 53299205
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 35494317
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493918
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one (CID 29105021) is (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one is COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C2=O)c(OC)c1.
What is the InChIKey of (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is XVNJBHAHCONFDC-PBVJIJQYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-15-9-16(2)13-26(12-15)14-20-21(27)8-7-19-24(28)23(31-25(19)20)10-17-5-6-18(29-3)11-22(17)30-4/h5-8,10-11,15-16,27H,9,12-14H2,1-4H3/b23-10-/t15-,16-/m0/s1.
What are the key properties of (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one?
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 423.51 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 29105021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).