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

C27H33NO4 — CID 147420455

IUPAC(3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESCCOCCN(CCOCC)CCc1ccc2c(c1)CO/C2=C1/C(=O)Cc2ccccc21
InChIInChI=1S/C27H33NO4/c1-3-30-15-13-28(14-16-31-4-2)12-11-20-9-10-24-22(17-20)19-32-27(24)26-23-8-6-5-7-21(23)18-25(26)29/h5-10,17H,3-4,11-16,18-19H2,1-2H3/b27-26+
InChIKeyDSJLVYYXHUPSGU-CYYJNZCTSA-N
MW435.56 g/mol
LogP4.13
Rot. Bonds11

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

(3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (PubChem CID 147420455) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is (3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.

Molecular Properties

Compound Name(3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
PubChem CID147420455
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name(3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
SMILESCCOCCN(CCOCC)CCc1ccc2c(c1)CO/C2=C1/C(=O)Cc2ccccc21
InChIInChI=1S/C27H33NO4/c1-3-30-15-13-28(14-16-31-4-2)12-11-20-9-10-24-22(17-20)19-32-27(24)26-23-8-6-5-7-21(23)18-25(26)29/h5-10,17H,3-4,11-16,18-19H2,1-2H3/b27-26+
InChIKeyDSJLVYYXHUPSGU-CYYJNZCTSA-N
XLogP4.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The IUPAC name of (3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (CID 147420455) is (3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.
What is the SMILES notation for (3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The canonical SMILES for (3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is CCOCCN(CCOCC)CCc1ccc2c(c1)CO/C2=C1/C(=O)Cc2ccccc21.
What is the InChIKey of (3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The InChIKey is DSJLVYYXHUPSGU-CYYJNZCTSA-N. The full InChI is InChI=1S/C27H33NO4/c1-3-30-15-13-28(14-16-31-4-2)12-11-20-9-10-24-22(17-20)19-32-27(24)26-23-8-6-5-7-21(23)18-25(26)29/h5-10,17H,3-4,11-16,18-19H2,1-2H3/b27-26+.
What are the key properties of (3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
(3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one has a molecular weight of 435.56 g/mol, XLogP of 4.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[2-[bis(2-ethoxyethyl)amino]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is sourced from PubChem (CID 147420455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).