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

C21H20ClNO3 — CID 4185168

IUPAC2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCC(C)CCOc1ccc(C=C2N=C(c3cccc(Cl)c3)OC2=O)cc1
InChIInChI=1S/C21H20ClNO3/c1-14(2)10-11-25-18-8-6-15(7-9-18)12-19-21(24)26-20(23-19)16-4-3-5-17(22)13-16/h3-9,12-14H,10-11H2,1-2H3
InChIKeyZMPWSMWIMPZSHN-UHFFFAOYSA-N
MW369.85 g/mol
LogP5.11
Rot. Bonds6

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

2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 4185168) has the molecular formula C21H20ClNO3 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
PubChem CID4185168
Molecular FormulaC21H20ClNO3
Molecular Weight369.85 g/mol
Exact Mass369.11
IUPAC Name2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
SMILESCC(C)CCOc1ccc(C=C2N=C(c3cccc(Cl)c3)OC2=O)cc1
InChIInChI=1S/C21H20ClNO3/c1-14(2)10-11-25-18-8-6-15(7-9-18)12-19-21(24)26-20(23-19)16-4-3-5-17(22)13-16/h3-9,12-14H,10-11H2,1-2H3
InChIKeyZMPWSMWIMPZSHN-UHFFFAOYSA-N
XLogP5.11
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.85
LogP ≤ 55.11
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

(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2398866
2-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826478
2-(3-chlorophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109497
(4Z)-2-(4-bromophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2398103
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
4-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 26496649
2-(3-chlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2826490
(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6046867
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255
2-[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetonitrile
CID 97433512
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one (CID 4185168) is 2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one is CC(C)CCOc1ccc(C=C2N=C(c3cccc(Cl)c3)OC2=O)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is ZMPWSMWIMPZSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3/c1-14(2)10-11-25-18-8-6-15(7-9-18)12-19-21(24)26-20(23-19)16-4-3-5-17(22)13-16/h3-9,12-14H,10-11H2,1-2H3.
What are the key properties of 2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one?
2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 369.85 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4185168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).