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

C16H10ClNO2 — CID 678394

IUPAC(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Cl)cc2)/C1=C\c1ccccc1
InChIInChI=1S/C16H10ClNO2/c17-13-8-6-12(7-9-13)15-14(16(19)20-18-15)10-11-4-2-1-3-5-11/h1-10H/b14-10+
InChIKeyPXRKFAGFTREDNS-GXDHUFHOSA-N
MW283.71 g/mol
LogP3.68
Rot. Bonds2

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

(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one (PubChem CID 678394) has the molecular formula C16H10ClNO2 and a molecular weight of 283.71 g/mol. Its IUPAC name is (4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
PubChem CID678394
Molecular FormulaC16H10ClNO2
Molecular Weight283.71 g/mol
Exact Mass283.04
IUPAC Name(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(Cl)cc2)/C1=C\c1ccccc1
InChIInChI=1S/C16H10ClNO2/c17-13-8-6-12(7-9-13)15-14(16(19)20-18-15)10-11-4-2-1-3-5-11/h1-10H/b14-10+
InChIKeyPXRKFAGFTREDNS-GXDHUFHOSA-N
XLogP3.68
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 53.68
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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Related Compounds

3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one
CID 171131858
4-benzylidene-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 4268049
3-(4-chlorophenyl)-4-cinnamylidene-1,2-oxazol-5-one
CID 685391
[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 5290247
3-(4-chlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 3736691
4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one
CID 4537965
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2726243
(4Z)-3-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,2-oxazol-5-one
CID 46704199
(4Z)-3-(4-chlorophenyl)-4-[(2,4-dihydroxyphenyl)methylidene]-1,2-oxazol-5-one
CID 135472384
3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 4573635
(4Z)-3-phenyl-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one
CID 5293695

Frequently Asked Questions

What is the IUPAC name of (4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one (CID 678394) is (4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one is O=C1ON=C(c2ccc(Cl)cc2)/C1=C\c1ccccc1.
What is the InChIKey of (4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one?
The InChIKey is PXRKFAGFTREDNS-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H10ClNO2/c17-13-8-6-12(7-9-13)15-14(16(19)20-18-15)10-11-4-2-1-3-5-11/h1-10H/b14-10+.
What are the key properties of (4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one?
(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one has a molecular weight of 283.71 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 678394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).