benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid

C21H25NO4 — CID 159315015

IUPACbenzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid
SMILESCC.CC.O=C(O)c1conc1-c1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C10H7NO3.C7H6O.2C2H6/c12-10(13)8-6-14-11-9(8)7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;2*1-2/h1-6H,(H,12,13);1-6H;2*1-2H3
InChIKeyLDAIUSXGHWXRJO-UHFFFAOYSA-N
MW355.43 g/mol
LogP5.59
Rot. Bonds3

About benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid

benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid (PubChem CID 159315015) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Namebenzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid
PubChem CID159315015
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namebenzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid
SMILESCC.CC.O=C(O)c1conc1-c1ccccc1.O=Cc1ccccc1
InChIInChI=1S/C10H7NO3.C7H6O.2C2H6/c12-10(13)8-6-14-11-9(8)7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;2*1-2/h1-6H,(H,12,13);1-6H;2*1-2H3
InChIKeyLDAIUSXGHWXRJO-UHFFFAOYSA-N
XLogP5.59
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.43
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-phenyl-1,2-oxazole-4-carboxylate
CID 871048
N-methyl-N,3-diphenyl-1,2-oxazole-4-carboxamide
CID 100771540
3-(2,6-dimethylphenyl)-1,2-oxazole-4-carboxylic acid
CID 71035349
benzaldehyde;ethane;methanol
CID 143448374
benzaldehyde;ethane
CID 54495732
N-(3-methylbutyl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 100772034
N-(4-ethylphenyl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 100771775
3-(4-methoxy-3-methylphenyl)-1,2-oxazole-4-carboxylic acid
CID 82390150
3-phenyl-N-(2-phenylethyl)-1,2-oxazole-4-carboxamide
CID 100771698
benzaldehyde;carbonic acid;hydrate
CID 173060917
N-[1-(4-chlorophenyl)ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 133159027
acetyl chloride;benzaldehyde
CID 88812659

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid (CID 159315015) is benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid is CC.CC.O=C(O)c1conc1-c1ccccc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid?
The InChIKey is LDAIUSXGHWXRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3.C7H6O.2C2H6/c12-10(13)8-6-14-11-9(8)7-4-2-1-3-5-7;8-6-7-4-2-1-3-5-7;2*1-2/h1-6H,(H,12,13);1-6H;2*1-2H3.
What are the key properties of benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid?
benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid has a molecular weight of 355.43 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;ethane;3-phenyl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 159315015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).