(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one

C24H27NO5 — CID 2029252

IUPAC(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
SMILESCOCCN(CCOC)Cc1c(O)ccc2c1O/C(=C/C=C/c1ccccc1)C2=O
InChIInChI=1S/C24H27NO5/c1-28-15-13-25(14-16-29-2)17-20-21(26)12-11-19-23(27)22(30-24(19)20)10-6-9-18-7-4-3-5-8-18/h3-12,26H,13-17H2,1-2H3/b9-6+,22-10+
InChIKeyBHDFABIBERBWCK-MIUOOWFYSA-N
MW409.48 g/mol
LogP3.66
Rot. Bonds10

About (2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one

(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one (PubChem CID 2029252) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
PubChem CID2029252
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one
SMILESCOCCN(CCOC)Cc1c(O)ccc2c1O/C(=C/C=C/c1ccccc1)C2=O
InChIInChI=1S/C24H27NO5/c1-28-15-13-25(14-16-29-2)17-20-21(26)12-11-19-23(27)22(30-24(19)20)10-6-9-18-7-4-3-5-8-18/h3-12,26H,13-17H2,1-2H3/b9-6+,22-10+
InChIKeyBHDFABIBERBWCK-MIUOOWFYSA-N
XLogP3.66
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.66
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)-2-benzylidene-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-1-benzofuran-3-one
CID 2039033
7-[[bis(2-methoxyethyl)amino]methyl]-2-[(3-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 4891200
7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4891291
7-[(dimethylamino)methyl]-6-hydroxy-2-[3-(2-methoxyphenyl)prop-2-enylidene]-1-benzofuran-3-one
CID 4859812
7-[[bis(2-methoxyethyl)amino]methyl]-2-[(2-chloro-6-fluorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 4894294
(2Z)-7-[[bis(2-methoxyethyl)amino]methyl]-2-[(1-ethylindol-3-yl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 35494389
(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-cinnamylidene-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 7005603
(2Z)-7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243211
7-(diethylaminomethyl)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7197789
2-[cyanomethyl-[[(2Z)-6-hydroxy-2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]amino]acetonitrile
CID 2036081

Frequently Asked Questions

What is the IUPAC name of (2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one?
The IUPAC name of (2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one (CID 2029252) is (2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one?
The canonical SMILES for (2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one is COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C/C=C/c1ccccc1)C2=O.
What is the InChIKey of (2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one?
The InChIKey is BHDFABIBERBWCK-MIUOOWFYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-28-15-13-25(14-16-29-2)17-20-21(26)12-11-19-23(27)22(30-24(19)20)10-6-9-18-7-4-3-5-8-18/h3-12,26H,13-17H2,1-2H3/b9-6+,22-10+.
What are the key properties of (2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one?
(2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one has a molecular weight of 409.48 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-1-benzofuran-3-one is sourced from PubChem (CID 2029252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).