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

C21H27NO4 — CID 6056621

IUPAC(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
SMILESCCCC1CCC(C2=N/C(=C\c3ccc(OC)c(OC)c3)C(=O)O2)CC1
InChIInChI=1S/C21H27NO4/c1-4-5-14-6-9-16(10-7-14)20-22-17(21(23)26-20)12-15-8-11-18(24-2)19(13-15)25-3/h8,11-14,16H,4-7,9-10H2,1-3H3/b17-12-
InChIKeyRFJJWQSXBATIRL-ATVHPVEESA-N
MW357.45 g/mol
LogP4.61
Rot. Bonds6

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

(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one (PubChem CID 6056621) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
PubChem CID6056621
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one
SMILESCCCC1CCC(C2=N/C(=C\c3ccc(OC)c(OC)c3)C(=O)O2)CC1
InChIInChI=1S/C21H27NO4/c1-4-5-14-6-9-16(10-7-14)20-22-17(21(23)26-20)12-15-8-11-18(24-2)19(13-15)25-3/h8,11-14,16H,4-7,9-10H2,1-3H3/b17-12-
InChIKeyRFJJWQSXBATIRL-ATVHPVEESA-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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one (CID 6056621) is (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one is CCCC1CCC(C2=N/C(=C\c3ccc(OC)c(OC)c3)C(=O)O2)CC1.
What is the InChIKey of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
The InChIKey is RFJJWQSXBATIRL-ATVHPVEESA-N. The full InChI is InChI=1S/C21H27NO4/c1-4-5-14-6-9-16(10-7-14)20-22-17(21(23)26-20)12-15-8-11-18(24-2)19(13-15)25-3/h8,11-14,16H,4-7,9-10H2,1-3H3/b17-12-.
What are the key properties of (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one?
(4Z)-4-[(3,4-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 (4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-propylcyclohexyl)-1,3-oxazol-5-one is sourced from PubChem (CID 6056621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).