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

C21H21NO4 — CID 3652985

IUPAC2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=NC(=Cc3cccc(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C21H21NO4/c1-3-4-12-25-17-10-8-16(9-11-17)20-22-19(21(23)26-20)14-15-6-5-7-18(13-15)24-2/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyFLOOSQOVCLQKAT-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.22
Rot. Bonds7

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

2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3652985) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3652985
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCOc1ccc(C2=NC(=Cc3cccc(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C21H21NO4/c1-3-4-12-25-17-10-8-16(9-11-17)20-22-19(21(23)26-20)14-15-6-5-7-18(13-15)24-2/h5-11,13-14H,3-4,12H2,1-2H3
InChIKeyFLOOSQOVCLQKAT-UHFFFAOYSA-N
XLogP4.22
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.22
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

(4Z)-2-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2258676
2-(4-butoxyphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 4537480
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
(4Z)-2-(4-methylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2203807
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671371
(4Z)-2-(4-phenylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665302
(4E)-2-(4-fluorophenyl)-4-[[4-[3-(3-methoxyphenoxy)propoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 2182196
(4Z)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312672
2-(4-bromophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3989988
(4Z)-4-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2288862
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3652985) is 2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCOc1ccc(C2=NC(=Cc3cccc(OC)c3)C(=O)O2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is FLOOSQOVCLQKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-3-4-12-25-17-10-8-16(9-11-17)20-22-19(21(23)26-20)14-15-6-5-7-18(13-15)24-2/h5-11,13-14H,3-4,12H2,1-2H3.
What are the key properties of 2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 351.40 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3652985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).