(2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

C25H25NO4 — CID 7095052

IUPAC(2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESC[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc(O)c2CN2CCCCC2)C1=O
InChIInChI=1S/C25H25NO4/c1-16-18(13-17-7-3-4-8-22(17)29-16)14-23-24(28)19-9-10-21(27)20(25(19)30-23)15-26-11-5-2-6-12-26/h3-4,7-10,13-14,16,27H,2,5-6,11-12,15H2,1H3/b23-14-/t16-/m0/s1
InChIKeyJEIMDECKCJBDHW-ZGWJWYQGSA-N
MW403.48 g/mol
LogP4.70
Rot. Bonds3

About (2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

(2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 7095052) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID7095052
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name(2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESC[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc(O)c2CN2CCCCC2)C1=O
InChIInChI=1S/C25H25NO4/c1-16-18(13-17-7-3-4-8-22(17)29-16)14-23-24(28)19-9-10-21(27)20(25(19)30-23)15-26-11-5-2-6-12-26/h3-4,7-10,13-14,16,27H,2,5-6,11-12,15H2,1H3/b23-14-/t16-/m0/s1
InChIKeyJEIMDECKCJBDHW-ZGWJWYQGSA-N
XLogP4.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
(2Z)-6-hydroxy-2-[(2-methyl-3H-inden-1-yl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 159758050
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690
(2E)-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 2032046
2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4885784
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4897073
2-(1-benzofuran-2-ylmethylidene)-6-hydroxy-7-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 163117688
(2Z)-6-hydroxy-7-[(4-methylpiperidin-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 2033459
[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 163079996

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (CID 7095052) is (2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc(O)c2CN2CCCCC2)C1=O.
What is the InChIKey of (2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is JEIMDECKCJBDHW-ZGWJWYQGSA-N. The full InChI is InChI=1S/C25H25NO4/c1-16-18(13-17-7-3-4-8-22(17)29-16)14-23-24(28)19-9-10-21(27)20(25(19)30-23)15-26-11-5-2-6-12-26/h3-4,7-10,13-14,16,27H,2,5-6,11-12,15H2,1H3/b23-14-/t16-/m0/s1.
What are the key properties of (2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
(2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 403.48 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-hydroxy-2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 7095052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).