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

C17H21NO2 — CID 154585456

IUPAC(4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one
SMILESCCCCCCCC1=N/C(=C\c2ccccc2)C(=O)O1
InChIInChI=1S/C17H21NO2/c1-2-3-4-5-9-12-16-18-15(17(19)20-16)13-14-10-7-6-8-11-14/h6-8,10-11,13H,2-5,9,12H2,1H3/b15-13-
InChIKeyLAAYPPBQOSKYRF-SQFISAMPSA-N
MW271.36 g/mol
LogP4.34
Rot. Bonds7

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

(4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one (PubChem CID 154585456) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one
PubChem CID154585456
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one
SMILESCCCCCCCC1=N/C(=C\c2ccccc2)C(=O)O1
InChIInChI=1S/C17H21NO2/c1-2-3-4-5-9-12-16-18-15(17(19)20-16)13-14-10-7-6-8-11-14/h6-8,10-11,13H,2-5,9,12H2,1H3/b15-13-
InChIKeyLAAYPPBQOSKYRF-SQFISAMPSA-N
XLogP4.34
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.34
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-heptyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one (CID 154585456) is (4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one is CCCCCCCC1=N/C(=C\c2ccccc2)C(=O)O1.
What is the InChIKey of (4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one?
The InChIKey is LAAYPPBQOSKYRF-SQFISAMPSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-3-4-5-9-12-16-18-15(17(19)20-16)13-14-10-7-6-8-11-14/h6-8,10-11,13H,2-5,9,12H2,1H3/b15-13-.
What are the key properties of (4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one?
(4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one has a molecular weight of 271.36 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-2-heptyl-1,3-oxazol-5-one is sourced from PubChem (CID 154585456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).