(4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one

C19H25NO2 — CID 154585476

IUPAC(4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one
SMILESCCCCCCCCCC1=N/C(=C\c2ccccc2)C(=O)O1
InChIInChI=1S/C19H25NO2/c1-2-3-4-5-6-7-11-14-18-20-17(19(21)22-18)15-16-12-9-8-10-13-16/h8-10,12-13,15H,2-7,11,14H2,1H3/b17-15-
InChIKeyPQFDQAVNOYPOPD-ICFOKQHNSA-N
MW299.41 g/mol
LogP5.12
Rot. Bonds9

About (4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one

(4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one (PubChem CID 154585476) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one
PubChem CID154585476
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one
SMILESCCCCCCCCCC1=N/C(=C\c2ccccc2)C(=O)O1
InChIInChI=1S/C19H25NO2/c1-2-3-4-5-6-7-11-14-18-20-17(19(21)22-18)15-16-12-9-8-10-13-16/h8-10,12-13,15H,2-7,11,14H2,1H3/b17-15-
InChIKeyPQFDQAVNOYPOPD-ICFOKQHNSA-N
XLogP5.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one (CID 154585476) is (4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one is CCCCCCCCCC1=N/C(=C\c2ccccc2)C(=O)O1.
What is the InChIKey of (4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one?
The InChIKey is PQFDQAVNOYPOPD-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H25NO2/c1-2-3-4-5-6-7-11-14-18-20-17(19(21)22-18)15-16-12-9-8-10-13-16/h8-10,12-13,15H,2-7,11,14H2,1H3/b17-15-.
What are the key properties of (4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one?
(4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one has a molecular weight of 299.41 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-2-nonyl-1,3-oxazol-5-one is sourced from PubChem (CID 154585476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).