(4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

C19H12ClNO3 — CID 126085190

IUPAC(4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESC#CCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Cl
InChIInChI=1S/C19H12ClNO3/c1-2-10-23-17-9-8-13(12-16(17)20)11-15-18(21-24-19(15)22)14-6-4-3-5-7-14/h1,3-9,11-12H,10H2/b15-11-
InChIKeyJNQNFJUKTLUPOJ-PTNGSMBKSA-N
MW337.76 g/mol
LogP3.70
Rot. Bonds4

About (4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

(4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 126085190) has the molecular formula C19H12ClNO3 and a molecular weight of 337.76 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID126085190
Molecular FormulaC19H12ClNO3
Molecular Weight337.76 g/mol
Exact Mass337.05
IUPAC Name(4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESC#CCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Cl
InChIInChI=1S/C19H12ClNO3/c1-2-10-23-17-9-8-13(12-16(17)20)11-15-18(21-24-19(15)22)14-6-4-3-5-7-14/h1,3-9,11-12H,10H2/b15-11-
InChIKeyJNQNFJUKTLUPOJ-PTNGSMBKSA-N
XLogP3.70
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2933283
(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126092141
[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126083256
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 685684
4-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 4035773
(3Z)-3-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1H-indol-2-one
CID 126123842
4-[(2,6-dichlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2726243
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
(4Z)-4-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679281
4-benzylidene-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 4268049
(4E)-4-[(3-chloro-4-propoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 24761514
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126083942

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (CID 126085190) is (4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is C#CCOc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Cl.
What is the InChIKey of (4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is JNQNFJUKTLUPOJ-PTNGSMBKSA-N. The full InChI is InChI=1S/C19H12ClNO3/c1-2-10-23-17-9-8-13(12-16(17)20)11-15-18(21-24-19(15)22)14-6-4-3-5-7-14/h1,3-9,11-12H,10H2/b15-11-.
What are the key properties of (4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
(4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 337.76 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 126085190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).