(3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

C24H27NO4 — CID 147414191

IUPAC(3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESCOCCN(CCOC)Cc1ccc2c(c1)CO/C2=C1/C(=O)Cc2ccccc21
InChIInChI=1S/C24H27NO4/c1-27-11-9-25(10-12-28-2)15-17-7-8-21-19(13-17)16-29-24(21)23-20-6-4-3-5-18(20)14-22(23)26/h3-8,13H,9-12,14-16H2,1-2H3/b24-23+
InChIKeyDRETWLZXPWUYNH-WCWDXBQESA-N
MW393.48 g/mol
LogP3.31
Rot. Bonds8

About (3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one

(3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (PubChem CID 147414191) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is (3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
PubChem CID147414191
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name(3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESCOCCN(CCOC)Cc1ccc2c(c1)CO/C2=C1/C(=O)Cc2ccccc21
InChIInChI=1S/C24H27NO4/c1-27-11-9-25(10-12-28-2)15-17-7-8-21-19(13-17)16-29-24(21)23-20-6-4-3-5-18(20)14-22(23)26/h3-8,13H,9-12,14-16H2,1-2H3/b24-23+
InChIKeyDRETWLZXPWUYNH-WCWDXBQESA-N
XLogP3.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The IUPAC name of (3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (CID 147414191) is (3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.
What is the SMILES notation for (3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The canonical SMILES for (3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is COCCN(CCOC)Cc1ccc2c(c1)CO/C2=C1/C(=O)Cc2ccccc21.
What is the InChIKey of (3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The InChIKey is DRETWLZXPWUYNH-WCWDXBQESA-N. The full InChI is InChI=1S/C24H27NO4/c1-27-11-9-25(10-12-28-2)15-17-7-8-21-19(13-17)16-29-24(21)23-20-6-4-3-5-18(20)14-22(23)26/h3-8,13H,9-12,14-16H2,1-2H3/b24-23+.
What are the key properties of (3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
(3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one has a molecular weight of 393.48 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[[bis(2-methoxyethyl)amino]methyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is sourced from PubChem (CID 147414191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).