2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one

C22H22NO4+ — CID 7005603

IUPAC2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=CC=Cc2ccccc2)Oc2c1ccc(O)c2C[NH+]1CCOCC1
InChIInChI=1S/C22H21NO4/c24-19-10-9-17-21(25)20(8-4-7-16-5-2-1-3-6-16)27-22(17)18(19)15-23-11-13-26-14-12-23/h1-10,24H,11-15H2/p+1
InChIKeyVPBUVVMAEIYXJQ-UHFFFAOYSA-O
MW364.42 g/mol
LogP1.98
Rot. Bonds4

About 2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one

2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one (PubChem CID 7005603) has the molecular formula C22H22NO4+ and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
PubChem CID7005603
Molecular FormulaC22H22NO4+
Molecular Weight364.42 g/mol
Exact Mass364.15
IUPAC Name2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=CC=Cc2ccccc2)Oc2c1ccc(O)c2C[NH+]1CCOCC1
InChIInChI=1S/C22H21NO4/c24-19-10-9-17-21(25)20(8-4-7-16-5-2-1-3-6-16)27-22(17)18(19)15-23-11-13-26-14-12-23/h1-10,24H,11-15H2/p+1
InChIKeyVPBUVVMAEIYXJQ-UHFFFAOYSA-O
XLogP1.98
TPSA60.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-2-[(2-fluorophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 7197940
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 2028356
(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-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198118
(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
CID 2029252
(2Z)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 2034534
(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-3-one
CID 7197828
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243334
(2Z)-6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-one
CID 7243270
(2E)-6-hydroxy-7-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 2038661
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332

Frequently Asked Questions

What is the IUPAC name of 2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of 2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one (CID 7005603) is 2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for 2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for 2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one is O=C1C(=CC=Cc2ccccc2)Oc2c1ccc(O)c2C[NH+]1CCOCC1.
What is the InChIKey of 2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one?
The InChIKey is VPBUVVMAEIYXJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21NO4/c24-19-10-9-17-21(25)20(8-4-7-16-5-2-1-3-6-16)27-22(17)18(19)15-23-11-13-26-14-12-23/h1-10,24H,11-15H2/p+1.
What are the key properties of 2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one?
2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one has a molecular weight of 364.42 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 7005603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).