2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde

C21H17NO3 — CID 10758885

IUPAC2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
SMILESCc1ccc(-c2nc(Cc3cc4cc(C=O)ccc4o3)c(C)o2)cc1
InChIInChI=1S/C21H17NO3/c1-13-3-6-16(7-4-13)21-22-19(14(2)24-21)11-18-10-17-9-15(12-23)5-8-20(17)25-18/h3-10,12H,11H2,1-2H3
InChIKeyQMUWJZYKANYVHJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP5.11
Rot. Bonds4

About 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde

2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde (PubChem CID 10758885) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde.

Molecular Properties

Compound Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
PubChem CID10758885
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
SMILESCc1ccc(-c2nc(Cc3cc4cc(C=O)ccc4o3)c(C)o2)cc1
InChIInChI=1S/C21H17NO3/c1-13-3-6-16(7-4-13)21-22-19(14(2)24-21)11-18-10-17-9-15(12-23)5-8-20(17)25-18/h3-10,12H,11H2,1-2H3
InChIKeyQMUWJZYKANYVHJ-UHFFFAOYSA-N
XLogP5.11
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.37
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
CID 10667776
2-propyl-1-benzofuran-5-carbaldehyde
CID 139928925
4-[[5-[2,2-bis(prop-2-enoxy)ethyl]-1-benzofuran-2-yl]methyl]-5-methyl-2-phenyl-1,3-oxazole
CID 10836339
ethyl (Z)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enoate
CID 67619983
ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate
CID 10671958
ethyl 3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]-2-methylsulfanylpropanoate
CID 10550862
ethane;4-ethyl-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 142936013
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methanamine
CID 46344053
1-benzofuran-2,5-dicarbaldehyde
CID 18349269
[(E)-4-(carbamoylamino)-2-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]but-2-enyl] methyl carbonate
CID 67635245
2-(3,4-dimethylphenyl)-1,3-benzoxazole-5-carbaldehyde
CID 82159693
2-(3-hydroxypropoxy)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoic acid
CID 10836630

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde?
The IUPAC name of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde (CID 10758885) is 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde.
What is the SMILES notation for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde?
The canonical SMILES for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde is Cc1ccc(-c2nc(Cc3cc4cc(C=O)ccc4o3)c(C)o2)cc1.
What is the InChIKey of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde?
The InChIKey is QMUWJZYKANYVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-13-3-6-16(7-4-13)21-22-19(14(2)24-21)11-18-10-17-9-15(12-23)5-8-20(17)25-18/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde?
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde has a molecular weight of 331.37 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde is sourced from PubChem (CID 10758885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).