(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

C24H18ClNO3 — CID 19664558

IUPAC(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3cccc(OCc4cccc(Cl)c4)c3)C(=O)O2)cc1
InChIInChI=1S/C24H18ClNO3/c1-16-8-10-19(11-9-16)23-26-22(24(27)29-23)14-17-4-3-7-21(13-17)28-15-18-5-2-6-20(25)12-18/h2-14H,15H2,1H3/b22-14-
InChIKeyDUJBHGYCBVHYMX-HMAPJEAMSA-N
MW403.87 g/mol
LogP5.57
Rot. Bonds5

About (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 19664558) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID19664558
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Name(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3cccc(OCc4cccc(Cl)c4)c3)C(=O)O2)cc1
InChIInChI=1S/C24H18ClNO3/c1-16-8-10-19(11-9-16)23-26-22(24(27)29-23)14-17-4-3-7-21(13-17)28-15-18-5-2-6-20(25)12-18/h2-14H,15H2,1H3/b22-14-
InChIKeyDUJBHGYCBVHYMX-HMAPJEAMSA-N
XLogP5.57
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668474
(4Z)-4-[[3-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664522
2-(4-chlorophenyl)-4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5219997
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672696
(4Z)-4-[[3-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663657
(4E)-4-[(3-chlorophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 20831486
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672585
(4Z)-4-[[3-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 19669962
(4Z)-2-(4-methylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203807
(4E)-2-(4-ethoxyphenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126078689
2-(4-fluorophenyl)-4-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 2875397
(4Z)-4-[[3-[(2-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 19664600

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 19664558) is (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C\c3cccc(OCc4cccc(Cl)c4)c3)C(=O)O2)cc1.
What is the InChIKey of (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is DUJBHGYCBVHYMX-HMAPJEAMSA-N. The full InChI is InChI=1S/C24H18ClNO3/c1-16-8-10-19(11-9-16)23-26-22(24(27)29-23)14-17-4-3-7-21(13-17)28-15-18-5-2-6-20(25)12-18/h2-14H,15H2,1H3/b22-14-.
What are the key properties of (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 403.87 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19664558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).