4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

C21H21NO3 — CID 4203564

IUPAC4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccccc1C=C1N=C(c2ccc(C)cc2)OC1=O
InChIInChI=1S/C21H21NO3/c1-3-4-13-24-19-8-6-5-7-17(19)14-18-21(23)25-20(22-18)16-11-9-15(2)10-12-16/h5-12,14H,3-4,13H2,1-2H3
InChIKeyUGDIYQZVVZQTPC-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.52
Rot. Bonds6

About 4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one

4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (PubChem CID 4203564) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
PubChem CID4203564
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccccc1C=C1N=C(c2ccc(C)cc2)OC1=O
InChIInChI=1S/C21H21NO3/c1-3-4-13-24-19-8-6-5-7-17(19)14-18-21(23)25-20(22-18)16-11-9-15(2)10-12-16/h5-12,14H,3-4,13H2,1-2H3
InChIKeyUGDIYQZVVZQTPC-UHFFFAOYSA-N
XLogP4.52
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199088
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
(4Z)-4-[(2-heptoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5285236
(4Z)-2-(4-phenylphenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665303
2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3107322
(4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671930
(4Z)-2-(4-methylphenyl)-4-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664483
4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2930060
2-(4-butoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102660
(4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669487
(4Z)-2-(4-methylphenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662111
2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 4016704

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of 4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one (CID 4203564) is 4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for 4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is CCCCOc1ccccc1C=C1N=C(c2ccc(C)cc2)OC1=O.
What is the InChIKey of 4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is UGDIYQZVVZQTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-4-13-24-19-8-6-5-7-17(19)14-18-21(23)25-20(22-18)16-11-9-15(2)10-12-16/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of 4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one?
4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 335.40 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 4203564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).