4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

C27H25NO4 — CID 2930060

IUPAC4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCc1ccc(OCCCOc2ccc(C)cc2C=C2N=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C27H25NO4/c1-19-9-12-23(13-10-19)30-15-6-16-31-25-14-11-20(2)17-22(25)18-24-27(29)32-26(28-24)21-7-4-3-5-8-21/h3-5,7-14,17-18H,6,15-16H2,1-2H3
InChIKeyUMWFIWADHOOSOM-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.50
Rot. Bonds8

About 4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one

4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 2930060) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is 4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID2930060
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCc1ccc(OCCCOc2ccc(C)cc2C=C2N=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C27H25NO4/c1-19-9-12-23(13-10-19)30-15-6-16-31-25-14-11-20(2)17-22(25)18-24-27(29)32-26(28-24)21-7-4-3-5-8-21/h3-5,7-14,17-18H,6,15-16H2,1-2H3
InChIKeyUMWFIWADHOOSOM-UHFFFAOYSA-N
XLogP5.50
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(2-methoxy-4-methylphenoxy)ethoxy]-5-methylphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6084787
(4Z)-4-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2266935
4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 4203564
4-[(2,5-dimethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 822677
4-[[5-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4280278
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
(4Z)-2-(4-phenylphenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665303
(4E)-2-(3,4-dimethoxyphenyl)-4-[(2-methoxy-5-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 8902893
2-(4-butoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102660
(4Z)-4-[(2-heptoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5285236

Frequently Asked Questions

What is the IUPAC name of 4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of 4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 2930060) is 4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for 4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for 4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is Cc1ccc(OCCCOc2ccc(C)cc2C=C2N=C(c3ccccc3)OC2=O)cc1.
What is the InChIKey of 4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is UMWFIWADHOOSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-19-9-12-23(13-10-19)30-15-6-16-31-25-14-11-20(2)17-22(25)18-24-27(29)32-26(28-24)21-7-4-3-5-8-21/h3-5,7-14,17-18H,6,15-16H2,1-2H3.
What are the key properties of 4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one?
4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 427.50 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-methyl-2-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 2930060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).