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

C19H15NO5 — CID 3902892

IUPAC4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCC1=NOC(=O)C1=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H15NO5/c1-12-17(19(23)25-20-12)10-13-4-8-16(9-5-13)24-11-14-2-6-15(7-3-14)18(21)22/h2-10H,11H2,1H3,(H,21,22)
InChIKeyLUJRJNMDBUGJPA-UHFFFAOYSA-N
MW337.33 g/mol
LogP3.28
Rot. Bonds5

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

4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 3902892) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is 4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
PubChem CID3902892
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Name4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
SMILESCC1=NOC(=O)C1=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H15NO5/c1-12-17(19(23)25-20-12)10-13-4-8-16(9-5-13)24-11-14-2-6-15(7-3-14)18(21)22/h2-10H,11H2,1H3,(H,21,22)
InChIKeyLUJRJNMDBUGJPA-UHFFFAOYSA-N
XLogP3.28
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 1047667
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5436815
4-[[2,6-dibromo-4-[(Z)-(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126092333
(4E)-4-[(4-methoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 5386572
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 3625719
4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1352944
(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 718659
4-[[4-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1368300
4-phenylmethoxybenzoic acid
CID 68896574
4-[[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 2913811
(4E)-4-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 126004738
(4Z)-3-methyl-4-[(2-phenylmethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 35212872

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 3902892) is 4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid is CC1=NOC(=O)C1=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
The InChIKey is LUJRJNMDBUGJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-12-17(19(23)25-20-12)10-13-4-8-16(9-5-13)24-11-14-2-6-15(7-3-14)18(21)22/h2-10H,11H2,1H3,(H,21,22).
What are the key properties of 4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid?
4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 337.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-methyl-5-oxo-1,2-oxazol-4-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 3902892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).