4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid

C21H19NO5 — CID 9313562

IUPAC4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
SMILESCCCCOc1ccc(C2=N/C(=C\c3ccc(C(=O)O)cc3)C(=O)O2)cc1
InChIInChI=1S/C21H19NO5/c1-2-3-12-26-17-10-8-15(9-11-17)19-22-18(21(25)27-19)13-14-4-6-16(7-5-14)20(23)24/h4-11,13H,2-3,12H2,1H3,(H,23,24)/b18-13-
InChIKeyQQVHVOYKKBDTIG-AQTBWJFISA-N
MW365.39 g/mol
LogP3.91
Rot. Bonds7

About 4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid

4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid (PubChem CID 9313562) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
PubChem CID9313562
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
SMILESCCCCOc1ccc(C2=N/C(=C\c3ccc(C(=O)O)cc3)C(=O)O2)cc1
InChIInChI=1S/C21H19NO5/c1-2-3-12-26-17-10-8-15(9-11-17)19-22-18(21(25)27-19)13-14-4-6-16(7-5-14)20(23)24/h4-11,13H,2-3,12H2,1H3,(H,23,24)/b18-13-
InChIKeyQQVHVOYKKBDTIG-AQTBWJFISA-N
XLogP3.91
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.91
H-Bond Donors ≤ 51
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

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
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4608824
4-[(Z)-[2-(4-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 9313498
4-[(E)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 2480120
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 126010360
2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid
CID 10430666
[2-acetyloxy-4-[[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6737568
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126010658

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid (CID 9313562) is 4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid is CCCCOc1ccc(C2=N/C(=C\c3ccc(C(=O)O)cc3)C(=O)O2)cc1.
What is the InChIKey of 4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
The InChIKey is QQVHVOYKKBDTIG-AQTBWJFISA-N. The full InChI is InChI=1S/C21H19NO5/c1-2-3-12-26-17-10-8-15(9-11-17)19-22-18(21(25)27-19)13-14-4-6-16(7-5-14)20(23)24/h4-11,13H,2-3,12H2,1H3,(H,23,24)/b18-13-.
What are the key properties of 4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 9313562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).