[(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate

C14H11NO4 — CID 6160023

IUPAC[(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate
SMILESC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccco1
InChIInChI=1S/C14H11NO4/c1-10(13(16)12-8-5-9-18-12)15-19-14(17)11-6-3-2-4-7-11/h2-9H,1H3/b15-10+
InChIKeyNBDPURMJFLKEET-XNTDXEJSSA-N
MW257.25 g/mol
LogP2.70
Rot. Bonds4

About [(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate

[(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate (PubChem CID 6160023) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is [(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate
PubChem CID6160023
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name[(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate
SMILESC/C(=N\OC(=O)c1ccccc1)C(=O)c1ccco1
InChIInChI=1S/C14H11NO4/c1-10(13(16)12-8-5-9-18-12)15-19-14(17)11-6-3-2-4-7-11/h2-9H,1H3/b15-10+
InChIKeyNBDPURMJFLKEET-XNTDXEJSSA-N
XLogP2.70
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate?
The IUPAC name of [(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate (CID 6160023) is [(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate.
What is the SMILES notation for [(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate?
The canonical SMILES for [(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate is C/C(=N\OC(=O)c1ccccc1)C(=O)c1ccco1.
What is the InChIKey of [(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate?
The InChIKey is NBDPURMJFLKEET-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H11NO4/c1-10(13(16)12-8-5-9-18-12)15-19-14(17)11-6-3-2-4-7-11/h2-9H,1H3/b15-10+.
What are the key properties of [(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate?
[(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate has a molecular weight of 257.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(furan-2-yl)-1-oxopropan-2-ylidene]amino] benzoate is sourced from PubChem (CID 6160023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).