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

C19H15NO6 — CID 7963842

IUPAC4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
SMILESCOc1cc(OC)cc(C2=N/C(=C\c3ccc(C(=O)O)cc3)C(=O)O2)c1
InChIInChI=1S/C19H15NO6/c1-24-14-8-13(9-15(10-14)25-2)17-20-16(19(23)26-17)7-11-3-5-12(6-4-11)18(21)22/h3-10H,1-2H3,(H,21,22)/b16-7-
InChIKeyKQKYLXXJZMOMFN-APSNUPSMSA-N
MW353.33 g/mol
LogP2.75
Rot. Bonds5

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

4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid (PubChem CID 7963842) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
PubChem CID7963842
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
SMILESCOc1cc(OC)cc(C2=N/C(=C\c3ccc(C(=O)O)cc3)C(=O)O2)c1
InChIInChI=1S/C19H15NO6/c1-24-14-8-13(9-15(10-14)25-2)17-20-16(19(23)26-17)7-11-3-5-12(6-4-11)18(21)22/h3-10H,1-2H3,(H,21,22)/b16-7-
InChIKeyKQKYLXXJZMOMFN-APSNUPSMSA-N
XLogP2.75
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-2-(3,5-dimethoxyphenyl)-4-[(4-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 9313429
(4Z)-2-(3,5-dimethoxyphenyl)-4-[(3,5-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7963822
4-[(E)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 2480120
4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 5292990
4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 9313562
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 2875488
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313256
(4Z)-2-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6526771
[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 986987
N-[4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]acetamide
CID 8892407

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid (CID 7963842) is 4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid is COc1cc(OC)cc(C2=N/C(=C\c3ccc(C(=O)O)cc3)C(=O)O2)c1.
What is the InChIKey of 4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
The InChIKey is KQKYLXXJZMOMFN-APSNUPSMSA-N. The full InChI is InChI=1S/C19H15NO6/c1-24-14-8-13(9-15(10-14)25-2)17-20-16(19(23)26-17)7-11-3-5-12(6-4-11)18(21)22/h3-10H,1-2H3,(H,21,22)/b16-7-.
What are the key properties of 4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid has a molecular weight of 353.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 7963842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).