[(Z)-1-benzofuran-3-ylideneamino] butanoate

C12H13NO3 — CID 130387783

IUPAC[(Z)-1-benzofuran-3-ylideneamino] butanoate
SMILESCCCC(=O)O/N=C1\COc2ccccc21
InChIInChI=1S/C12H13NO3/c1-2-5-12(14)16-13-10-8-15-11-7-4-3-6-9(10)11/h3-4,6-7H,2,5,8H2,1H3/b13-10+
InChIKeyQWAQXSYIGCVDTH-JLHYYAGUSA-N
MW219.24 g/mol
LogP2.13
Rot. Bonds3

About [(Z)-1-benzofuran-3-ylideneamino] butanoate

[(Z)-1-benzofuran-3-ylideneamino] butanoate (PubChem CID 130387783) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [(Z)-1-benzofuran-3-ylideneamino] butanoate.

Molecular Properties

Compound Name[(Z)-1-benzofuran-3-ylideneamino] butanoate
PubChem CID130387783
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[(Z)-1-benzofuran-3-ylideneamino] butanoate
SMILESCCCC(=O)O/N=C1\COc2ccccc21
InChIInChI=1S/C12H13NO3/c1-2-5-12(14)16-13-10-8-15-11-7-4-3-6-9(10)11/h3-4,6-7H,2,5,8H2,1H3/b13-10+
InChIKeyQWAQXSYIGCVDTH-JLHYYAGUSA-N
XLogP2.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-propan-2-yloxy-1-benzofuran-3-imine
CID 59497735
(2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate
CID 840067
[(Z)-benzo[e][1]benzofuran-1-ylideneamino] 2-methylbenzoate
CID 58276074
butyl 2-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)acetate
CID 104525118
3-bromo-4-ethyl-2H-chromene
CID 121216667
acetic acid;benzo[d][1]benzoxepin-7-one
CID 70307901
[(E)-[7-ethyl-10-(2-methylbenzoyl)-4-oxopyrano[3,2-c]carbazol-3-ylidene]amino] pentanoate
CID 58490084
3-(2-methoxyethylimino)-1-benzoxepin-5-one
CID 56618223
2-phenyl-6-propoxybenzamide
CID 57275841
1-benzofuran-3-one;ethane
CID 90876800
phenyl butanoate
CID 20354
(2-amino-1,3-dihydroinden-2-yl) butanoate
CID 174556111

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-benzofuran-3-ylideneamino] butanoate?
The IUPAC name of [(Z)-1-benzofuran-3-ylideneamino] butanoate (CID 130387783) is [(Z)-1-benzofuran-3-ylideneamino] butanoate.
What is the SMILES notation for [(Z)-1-benzofuran-3-ylideneamino] butanoate?
The canonical SMILES for [(Z)-1-benzofuran-3-ylideneamino] butanoate is CCCC(=O)O/N=C1\COc2ccccc21.
What is the InChIKey of [(Z)-1-benzofuran-3-ylideneamino] butanoate?
The InChIKey is QWAQXSYIGCVDTH-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-5-12(14)16-13-10-8-15-11-7-4-3-6-9(10)11/h3-4,6-7H,2,5,8H2,1H3/b13-10+.
What are the key properties of [(Z)-1-benzofuran-3-ylideneamino] butanoate?
[(Z)-1-benzofuran-3-ylideneamino] butanoate has a molecular weight of 219.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-benzofuran-3-ylideneamino] butanoate is sourced from PubChem (CID 130387783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).