methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate

C15H11NO5 — CID 166431194

IUPACmethyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C=O)o2)c2oc(C)nc2c1
InChIInChI=1S/C15H11NO5/c1-8-16-12-6-9(15(18)19-2)5-11(14(12)20-8)13-4-3-10(7-17)21-13/h3-7H,1-2H3
InChIKeyKLASCDUHBNEWDO-UHFFFAOYSA-N
MW285.25 g/mol
LogP3.00
Rot. Bonds3

About methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate

methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate (PubChem CID 166431194) has the molecular formula C15H11NO5 and a molecular weight of 285.25 g/mol. Its IUPAC name is methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate
PubChem CID166431194
Molecular FormulaC15H11NO5
Molecular Weight285.25 g/mol
Exact Mass285.06
IUPAC Namemethyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C=O)o2)c2oc(C)nc2c1
InChIInChI=1S/C15H11NO5/c1-8-16-12-6-9(15(18)19-2)5-11(14(12)20-8)13-4-3-10(7-17)21-13/h3-7H,1-2H3
InChIKeyKLASCDUHBNEWDO-UHFFFAOYSA-N
XLogP3.00
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-fluoro-5-(5-formylfuran-2-yl)-4-methoxybenzoate
CID 169335186
methyl 7-(3,6-dihydro-2H-pyran-4-yl)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 167921343
methyl 7-(2,2-dicyanoethenylamino)-2-methyl-1,3-benzoxazole-5-carboxylate
CID 168545389
methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
CID 169334489
ethyl 4-cyano-3-(5-formylfuran-2-yl)benzoate
CID 129188281
5-(2-hydroxy-4,5-dimethylphenyl)furan-2-carbaldehyde
CID 169333294
propan-2-yl 4-chloro-3-(5-formylfuran-2-yl)benzoate
CID 169332455
5-(5-acetyl-2-bromophenyl)furan-2-carbaldehyde
CID 169335903
5-(2,4,5-trimethylphenyl)furan-2-carbaldehyde
CID 106886507
methyl 2-(5-formylfuran-2-yl)-4-imidazol-1-ylbenzoate
CID 169332994
ethyl 4-(5-formylfuran-2-yl)-3,5-diiodobenzoate
CID 169333618
2-(5-formylfuran-2-yl)-5-methoxy-4-methylbenzoic acid
CID 169335754

Frequently Asked Questions

What is the IUPAC name of methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate (CID 166431194) is methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate is COC(=O)c1cc(-c2ccc(C=O)o2)c2oc(C)nc2c1.
What is the InChIKey of methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate?
The InChIKey is KLASCDUHBNEWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5/c1-8-16-12-6-9(15(18)19-2)5-11(14(12)20-8)13-4-3-10(7-17)21-13/h3-7H,1-2H3.
What are the key properties of methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate?
methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate has a molecular weight of 285.25 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(5-formylfuran-2-yl)-2-methyl-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 166431194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).