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

C18H13NO5 — CID 5292990

IUPAC4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
SMILESCOc1ccccc1C1=N/C(=C/c2ccc(C(=O)O)cc2)C(=O)O1
InChIInChI=1S/C18H13NO5/c1-23-15-5-3-2-4-13(15)16-19-14(18(22)24-16)10-11-6-8-12(9-7-11)17(20)21/h2-10H,1H3,(H,20,21)/b14-10+
InChIKeySFJJENAUZSADPI-GXDHUFHOSA-N
MW323.30 g/mol
LogP2.74
Rot. Bonds4

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

4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid (PubChem CID 5292990) has the molecular formula C18H13NO5 and a molecular weight of 323.30 g/mol. Its IUPAC name is 4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
PubChem CID5292990
Molecular FormulaC18H13NO5
Molecular Weight323.30 g/mol
Exact Mass323.08
IUPAC Name4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
SMILESCOc1ccccc1C1=N/C(=C/c2ccc(C(=O)O)cc2)C(=O)O1
InChIInChI=1S/C18H13NO5/c1-23-15-5-3-2-4-13(15)16-19-14(18(22)24-16)10-11-6-8-12(9-7-11)17(20)21/h2-10H,1H3,(H,20,21)/b14-10+
InChIKeySFJJENAUZSADPI-GXDHUFHOSA-N
XLogP2.74
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 6924900
4-[(4-fluorophenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 3617505
(4Z)-2-(2-methoxyphenyl)-4-[(4-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 6952327
(4E)-2-(2-methoxyphenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 56689174
4-[(4-ethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2896918
4-[(Z)-[2-(3,5-dimethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 7963842
4-[(E)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 2480120
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
[2-ethoxy-4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 126212043
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313747
2-[4-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052142
methyl 4-[(E)-(2-naphthalen-1-yl-5-oxo-1,3-oxazol-4-ylidene)methyl]benzoate
CID 1098812

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid (CID 5292990) is 4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid is COc1ccccc1C1=N/C(=C/c2ccc(C(=O)O)cc2)C(=O)O1.
What is the InChIKey of 4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
The InChIKey is SFJJENAUZSADPI-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H13NO5/c1-23-15-5-3-2-4-13(15)16-19-14(18(22)24-16)10-11-6-8-12(9-7-11)17(20)21/h2-10H,1H3,(H,20,21)/b14-10+.
What are the key properties of 4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid?
4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid has a molecular weight of 323.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[2-(2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid is sourced from PubChem (CID 5292990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).