3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one

C18H12ClNO2 — CID 685391

IUPAC3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Cl)cc2)C1=CC=Cc1ccccc1
InChIInChI=1S/C18H12ClNO2/c19-15-11-9-14(10-12-15)17-16(18(21)22-20-17)8-4-7-13-5-2-1-3-6-13/h1-12H
InChIKeyYQEATIVQOKNDBT-UHFFFAOYSA-N
MW309.75 g/mol
LogP4.24
Rot. Bonds3

About 3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one

3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one (PubChem CID 685391) has the molecular formula C18H12ClNO2 and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one
PubChem CID685391
Molecular FormulaC18H12ClNO2
Molecular Weight309.75 g/mol
Exact Mass309.06
IUPAC Name3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Cl)cc2)C1=CC=Cc1ccccc1
InChIInChI=1S/C18H12ClNO2/c19-15-11-9-14(10-12-15)17-16(18(21)22-20-17)8-4-7-13-5-2-1-3-6-13/h1-12H
InChIKeyYQEATIVQOKNDBT-UHFFFAOYSA-N
XLogP4.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one?
The IUPAC name of 3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one (CID 685391) is 3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one.
What is the SMILES notation for 3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one?
The canonical SMILES for 3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one is O=C1ON=C(c2ccc(Cl)cc2)C1=CC=Cc1ccccc1.
What is the InChIKey of 3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one?
The InChIKey is YQEATIVQOKNDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO2/c19-15-11-9-14(10-12-15)17-16(18(21)22-20-17)8-4-7-13-5-2-1-3-6-13/h1-12H.
What are the key properties of 3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one?
3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one has a molecular weight of 309.75 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one is sourced from PubChem (CID 685391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).