[2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate

C17H15NO3 — CID 22302430

IUPAC[2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate
SMILES[H]/N=C(\COC(=O)c1ccccc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H15NO3/c18-15(11-21-17(19)12-4-2-1-3-5-12)13-6-7-16-14(10-13)8-9-20-16/h1-7,10,18H,8-9,11H2/b18-15+
InChIKeyXBPFSAYHIKZRDG-OBGWFSINSA-N
MW281.31 g/mol
LogP2.85
Rot. Bonds4

About [2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate

[2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate (PubChem CID 22302430) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is [2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate
PubChem CID22302430
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name[2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate
SMILES[H]/N=C(\COC(=O)c1ccccc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C17H15NO3/c18-15(11-21-17(19)12-4-2-1-3-5-12)13-6-7-16-14(10-13)8-9-20-16/h1-7,10,18H,8-9,11H2/b18-15+
InChIKeyXBPFSAYHIKZRDG-OBGWFSINSA-N
XLogP2.85
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] benzoate
CID 2868555
phenyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 2821719
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] benzoate
CID 9018893
phenacyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2883034
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203763
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl 4-aminobenzoate
CID 65445543
pent-3-ynyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 75453200
(2-methoxyphenyl) 2,3-dihydro-1-benzofuran-5-carboxylate
CID 47160994
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 2,3-dihydro-1-benzofuran-5-carboxylate
CID 38242945
2-anilino-1-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 116555381
2-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylbutan-1-one
CID 116592719

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate?
The IUPAC name of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate (CID 22302430) is [2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate.
What is the SMILES notation for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate?
The canonical SMILES for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate is [H]/N=C(\COC(=O)c1ccccc1)c1ccc2c(c1)CCO2.
What is the InChIKey of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate?
The InChIKey is XBPFSAYHIKZRDG-OBGWFSINSA-N. The full InChI is InChI=1S/C17H15NO3/c18-15(11-21-17(19)12-4-2-1-3-5-12)13-6-7-16-14(10-13)8-9-20-16/h1-7,10,18H,8-9,11H2/b18-15+.
What are the key properties of [2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate?
[2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate has a molecular weight of 281.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1-benzofuran-5-yl)-2-iminoethyl] benzoate is sourced from PubChem (CID 22302430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).