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

C22H23NO4 — CID 5233387

IUPAC2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCc1ccc(C2=NC(=Cc3ccc(OC)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C22H23NO4/c1-4-5-6-15-7-10-17(11-8-15)21-23-18(22(24)27-21)13-16-9-12-19(25-2)20(14-16)26-3/h7-14H,4-6H2,1-3H3
InChIKeyLHZLHBNYRBEEEP-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.39
Rot. Bonds7

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

2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 5233387) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID5233387
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCc1ccc(C2=NC(=Cc3ccc(OC)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C22H23NO4/c1-4-5-6-15-7-10-17(11-8-15)21-23-18(22(24)27-21)13-16-9-12-19(25-2)20(14-16)26-3/h7-14H,4-6H2,1-3H3
InChIKeyLHZLHBNYRBEEEP-UHFFFAOYSA-N
XLogP4.39
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.39
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

4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
CID 3534206
(4Z)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312672
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
(4Z)-2-(4-butylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6277820
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 126010683
(4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2436579
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4211718
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one
CID 6297754
[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 6488436

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 5233387) is 2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCc1ccc(C2=NC(=Cc3ccc(OC)c(OC)c3)C(=O)O2)cc1.
What is the InChIKey of 2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is LHZLHBNYRBEEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-4-5-6-15-7-10-17(11-8-15)21-23-18(22(24)27-21)13-16-9-12-19(25-2)20(14-16)26-3/h7-14H,4-6H2,1-3H3.
What are the key properties of 2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 365.43 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 5233387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).