(2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one

C27H25NO5 — CID 124879838

IUPAC(2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one
SMILESCOc1ccc(/C=C2/Oc3c(ccc(O)c3CN3CCO[C@H](c4ccccc4)C3)C2=O)cc1
InChIInChI=1S/C27H25NO5/c1-31-20-9-7-18(8-10-20)15-24-26(30)21-11-12-23(29)22(27(21)33-24)16-28-13-14-32-25(17-28)19-5-3-2-4-6-19/h2-12,15,25,29H,13-14,16-17H2,1H3/b24-15+/t25-/m0/s1
InChIKeyWMOXJCAFJCPDJA-VVIXHQMUSA-N
MW443.50 g/mol
LogP4.59
Rot. Bonds5

About (2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one

(2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one (PubChem CID 124879838) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one
PubChem CID124879838
Molecular FormulaC27H25NO5
Molecular Weight443.50 g/mol
Exact Mass443.17
IUPAC Name(2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one
SMILESCOc1ccc(/C=C2/Oc3c(ccc(O)c3CN3CCO[C@H](c4ccccc4)C3)C2=O)cc1
InChIInChI=1S/C27H25NO5/c1-31-20-9-7-18(8-10-20)15-24-26(30)21-11-12-23(29)22(27(21)33-24)16-28-13-14-32-25(17-28)19-5-3-2-4-6-19/h2-12,15,25,29H,13-14,16-17H2,1H3/b24-15+/t25-/m0/s1
InChIKeyWMOXJCAFJCPDJA-VVIXHQMUSA-N
XLogP4.59
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.59
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

2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
(2Z)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 39733932
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one
CID 95025626
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275848
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]-7-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-1-benzofuran-3-one
CID 29105021
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7198052
7-[(3,5-dimethylpiperidin-1-yl)methyl]-6-hydroxy-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 4969797
ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275839

Frequently Asked Questions

What is the IUPAC name of (2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one?
The IUPAC name of (2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one (CID 124879838) is (2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one?
The canonical SMILES for (2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one is COc1ccc(/C=C2/Oc3c(ccc(O)c3CN3CCO[C@H](c4ccccc4)C3)C2=O)cc1.
What is the InChIKey of (2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one?
The InChIKey is WMOXJCAFJCPDJA-VVIXHQMUSA-N. The full InChI is InChI=1S/C27H25NO5/c1-31-20-9-7-18(8-10-20)15-24-26(30)21-11-12-23(29)22(27(21)33-24)16-28-13-14-32-25(17-28)19-5-3-2-4-6-19/h2-12,15,25,29H,13-14,16-17H2,1H3/b24-15+/t25-/m0/s1.
What are the key properties of (2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one?
(2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one has a molecular weight of 443.50 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-7-[[(2R)-2-phenylmorpholin-4-yl]methyl]-1-benzofuran-3-one is sourced from PubChem (CID 124879838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).