(4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one

C17H20N2O4 — CID 5486688

IUPAC(4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one
SMILESCCCC1=NOC(=O)/C1=C\C=C\C=C\c1c(CCC)[nH]oc1=O
InChIInChI=1S/C17H20N2O4/c1-3-8-14-12(16(20)22-18-14)10-6-5-7-11-13-15(9-4-2)19-23-17(13)21/h5-7,10-11,18H,3-4,8-9H2,1-2H3/b7-5+,10-6+,13-11-
InChIKeySBJHIADVIBJMQL-PQWGHOHWSA-N
MW316.36 g/mol
LogP3.13
Rot. Bonds7

About (4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one

(4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one (PubChem CID 5486688) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one
PubChem CID5486688
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one
SMILESCCCC1=NOC(=O)/C1=C\C=C\C=C\c1c(CCC)[nH]oc1=O
InChIInChI=1S/C17H20N2O4/c1-3-8-14-12(16(20)22-18-14)10-6-5-7-11-13-15(9-4-2)19-23-17(13)21/h5-7,10-11,18H,3-4,8-9H2,1-2H3/b7-5+,10-6+,13-11-
InChIKeySBJHIADVIBJMQL-PQWGHOHWSA-N
XLogP3.13
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one (CID 5486688) is (4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one is CCCC1=NOC(=O)/C1=C\C=C\C=C\c1c(CCC)[nH]oc1=O.
What is the InChIKey of (4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one?
The InChIKey is SBJHIADVIBJMQL-PQWGHOHWSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-8-14-12(16(20)22-18-14)10-6-5-7-11-13-15(9-4-2)19-23-17(13)21/h5-7,10-11,18H,3-4,8-9H2,1-2H3/b7-5+,10-6+,13-11-.
What are the key properties of (4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one?
(4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one has a molecular weight of 316.36 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2E,4E)-5-(5-oxo-3-propyl-2H-1,2-oxazol-4-yl)penta-2,4-dienylidene]-3-propyl-1,2-oxazol-5-one is sourced from PubChem (CID 5486688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).