(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one

C23H25NO3 — CID 19668255

IUPAC(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc1
InChIInChI=1S/C23H25NO3/c1-4-5-14-26-20-12-6-17(7-13-20)15-21-23(25)27-22(24-21)19-10-8-18(9-11-19)16(2)3/h6-13,15-16H,4-5,14H2,1-3H3/b21-15-
InChIKeyUIOYGCUQIUTBIV-QNGOZBTKSA-N
MW363.46 g/mol
LogP5.33
Rot. Bonds7

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

(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (PubChem CID 19668255) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
PubChem CID19668255
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
SMILESCCCCOc1ccc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc1
InChIInChI=1S/C23H25NO3/c1-4-5-14-26-20-12-6-17(7-13-20)15-21-23(25)27-22(24-21)19-10-8-18(9-11-19)16(2)3/h6-13,15-16H,4-5,14H2,1-3H3/b21-15-
InChIKeyUIOYGCUQIUTBIV-QNGOZBTKSA-N
XLogP5.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 55.33
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)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668220
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
(4Z)-2-(4-propan-2-ylphenyl)-4-[(3-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19668309
4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 9313562
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126010658
(4Z)-4-[(4-butoxy-3-chloro-5-ethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668632
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4608824
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671550
(4E)-2-(3,4-dichlorophenyl)-4-[[4-(3-methylbutoxy)phenyl]methylidene]-1,3-oxazol-5-one
CID 2398866

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (CID 19668255) is (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is CCCCOc1ccc(/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)cc1.
What is the InChIKey of (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
The InChIKey is UIOYGCUQIUTBIV-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H25NO3/c1-4-5-14-26-20-12-6-17(7-13-20)15-21-23(25)27-22(24-21)19-10-8-18(9-11-19)16(2)3/h6-13,15-16H,4-5,14H2,1-3H3/b21-15-.
What are the key properties of (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one has a molecular weight of 363.46 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).