(3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

C24H25NO4 — CID 159578108

IUPAC(3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESO=C1Cc2ccccc2/C1=C1\OCc2cc(CCN3CCOC(CO)C3)ccc21
InChIInChI=1S/C24H25NO4/c26-14-19-13-25(9-10-28-19)8-7-16-5-6-21-18(11-16)15-29-24(21)23-20-4-2-1-3-17(20)12-22(23)27/h1-6,11,19,26H,7-10,12-15H2/b24-23+
InChIKeyMIQWUAQQKXKSJK-WCWDXBQESA-N
MW391.47 g/mol
LogP2.45
Rot. Bonds4

About (3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

(3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (PubChem CID 159578108) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
PubChem CID159578108
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESO=C1Cc2ccccc2/C1=C1\OCc2cc(CCN3CCOC(CO)C3)ccc21
InChIInChI=1S/C24H25NO4/c26-14-19-13-25(9-10-28-19)8-7-16-5-6-21-18(11-16)15-29-24(21)23-20-4-2-1-3-17(20)12-22(23)27/h1-6,11,19,26H,7-10,12-15H2/b24-23+
InChIKeyMIQWUAQQKXKSJK-WCWDXBQESA-N
XLogP2.45
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[5-[(3-fluoropiperidin-1-yl)methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
CID 147492155
(3E)-3-[5-[2-(3-fluoropiperidin-1-yl)ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
CID 158102861
3-[2-[4-(2,6-Dimethylbenzoyl)phenyl]morpholin-4-yl]propanoic acid
CID 56598851
5-[1-hydroxy-2-[4-[2-hydroxy-2-(4-methyl-1-oxo-2,3-dihydroinden-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 90045537
(3E)-3-[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
CID 147071887
(3E)-3-[5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
CID 147114679
(3E)-3-[5-(2-piperidin-1-ylethyl)-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
CID 147326236
(3E)-3-[5-[[2-hydroxyethyl(2-methylbutyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
CID 147383098
(3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
CID 147414191
(3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
CID 147420455
(3E)-3-[5-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
CID 147959029
4-[[(1E)-1-(2-oxo-3H-inden-1-ylidene)-3H-2-benzofuran-5-yl]methyl]morpholine-3-carboxylic acid
CID 148094970

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The IUPAC name of (3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (CID 159578108) is (3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.
What is the SMILES notation for (3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The canonical SMILES for (3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is O=C1Cc2ccccc2/C1=C1\OCc2cc(CCN3CCOC(CO)C3)ccc21.
What is the InChIKey of (3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The InChIKey is MIQWUAQQKXKSJK-WCWDXBQESA-N. The full InChI is InChI=1S/C24H25NO4/c26-14-19-13-25(9-10-28-19)8-7-16-5-6-21-18(11-16)15-29-24(21)23-20-4-2-1-3-17(20)12-22(23)27/h1-6,11,19,26H,7-10,12-15H2/b24-23+.
What are the key properties of (3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
(3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one has a molecular weight of 391.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[2-[2-(hydroxymethyl)morpholin-4-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is sourced from PubChem (CID 159578108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).