4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one

C21H27NO4 — CID 4093064

IUPAC4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
SMILESCCCC1CCC(C2=NC(=Cc3cc(OC)ccc3OC)C(=O)O2)CC1
InChIInChI=1S/C21H27NO4/c1-4-5-14-6-8-15(9-7-14)20-22-18(21(23)26-20)13-16-12-17(24-2)10-11-19(16)25-3/h10-15H,4-9H2,1-3H3
InChIKeyWJGUFTWHZTXLCV-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.61
Rot. Bonds6

About 4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one

4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one (PubChem CID 4093064) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
PubChem CID4093064
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
SMILESCCCC1CCC(C2=NC(=Cc3cc(OC)ccc3OC)C(=O)O2)CC1
InChIInChI=1S/C21H27NO4/c1-4-5-14-6-8-15(9-7-14)20-22-18(21(23)26-20)13-16-12-17(24-2)10-11-19(16)25-3/h10-15H,4-9H2,1-3H3
InChIKeyWJGUFTWHZTXLCV-UHFFFAOYSA-N
XLogP4.61
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-cyclobutyl-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937389
(4Z)-4-[(3-bromophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
CID 6056623
4-[(3-chlorophenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
CID 4093059
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-1,3-oxazol-5-one
CID 13080921
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(oxan-4-yl)-1,3-oxazol-5-one
CID 108936245
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-[2-(4-methoxyphenyl)ethyl]-1,3-oxazol-5-one
CID 108936692
(4E)-2-cyclopentyl-4-[(3-ethyl-4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108937585
2-(3-bromophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2875015
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 822677
(4Z)-2-cyclohexyl-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 818189
4-[(2,5-dimethoxyphenyl)methylidene]-2-(3,4,5-trimethoxyphenyl)-1,3-oxazol-5-one
CID 5218234
(4Z)-4-[(2,5-dimethoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 920256

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one (CID 4093064) is 4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one is CCCC1CCC(C2=NC(=Cc3cc(OC)ccc3OC)C(=O)O2)CC1.
What is the InChIKey of 4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
The InChIKey is WJGUFTWHZTXLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-4-5-14-6-8-15(9-7-14)20-22-18(21(23)26-20)13-16-12-17(24-2)10-11-19(16)25-3/h10-15H,4-9H2,1-3H3.
What are the key properties of 4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one has a molecular weight of 357.45 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4093064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).