4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one

C18H15NO4 — CID 134817051

IUPAC4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one
SMILESCC(=O)/C(C)=N/OCc1cc(=O)oc2c1ccc1ccccc12
InChIInChI=1S/C18H15NO4/c1-11(12(2)20)19-22-10-14-9-17(21)23-18-15-6-4-3-5-13(15)7-8-16(14)18/h3-9H,10H2,1-2H3/b19-11+
InChIKeyPORYCJNDGYXSDA-YBFXNURJSA-N
MW309.32 g/mol
LogP3.43
Rot. Bonds4

About 4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one

4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one (PubChem CID 134817051) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one.

Molecular Properties

Compound Name4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one
PubChem CID134817051
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one
SMILESCC(=O)/C(C)=N/OCc1cc(=O)oc2c1ccc1ccccc12
InChIInChI=1S/C18H15NO4/c1-11(12(2)20)19-22-10-14-9-17(21)23-18-15-6-4-3-5-13(15)7-8-16(14)18/h3-9H,10H2,1-2H3/b19-11+
InChIKeyPORYCJNDGYXSDA-YBFXNURJSA-N
XLogP3.43
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one?
The IUPAC name of 4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one (CID 134817051) is 4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one.
What is the SMILES notation for 4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one?
The canonical SMILES for 4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one is CC(=O)/C(C)=N/OCc1cc(=O)oc2c1ccc1ccccc12.
What is the InChIKey of 4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one?
The InChIKey is PORYCJNDGYXSDA-YBFXNURJSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11(12(2)20)19-22-10-14-9-17(21)23-18-15-6-4-3-5-13(15)7-8-16(14)18/h3-9H,10H2,1-2H3/b19-11+.
What are the key properties of 4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one?
4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one has a molecular weight of 309.32 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-oxobutan-2-ylideneamino]oxymethyl]benzo[h]chromen-2-one is sourced from PubChem (CID 134817051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).