methyl 2-(5-formylfuran-2-yl)benzoate

C13H10O4 — CID 763803

IUPACmethyl 2-(5-formylfuran-2-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C=O)o1
InChIInChI=1S/C13H10O4/c1-16-13(15)11-5-3-2-4-10(11)12-7-6-9(8-14)17-12/h2-8H,1H3
InChIKeyBTPZHXDOZOEYNQ-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-(5-formylfuran-2-yl)benzoate

methyl 2-(5-formylfuran-2-yl)benzoate (PubChem CID 763803) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl 2-(5-formylfuran-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(5-formylfuran-2-yl)benzoate
PubChem CID763803
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Namemethyl 2-(5-formylfuran-2-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(C=O)o1
InChIInChI=1S/C13H10O4/c1-16-13(15)11-5-3-2-4-10(11)12-7-6-9(8-14)17-12/h2-8H,1H3
InChIKeyBTPZHXDOZOEYNQ-UHFFFAOYSA-N
XLogP2.55
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-formylfuran-2-yl)benzoate?
The IUPAC name of methyl 2-(5-formylfuran-2-yl)benzoate (CID 763803) is methyl 2-(5-formylfuran-2-yl)benzoate.
What is the SMILES notation for methyl 2-(5-formylfuran-2-yl)benzoate?
The canonical SMILES for methyl 2-(5-formylfuran-2-yl)benzoate is COC(=O)c1ccccc1-c1ccc(C=O)o1.
What is the InChIKey of methyl 2-(5-formylfuran-2-yl)benzoate?
The InChIKey is BTPZHXDOZOEYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c1-16-13(15)11-5-3-2-4-10(11)12-7-6-9(8-14)17-12/h2-8H,1H3.
What are the key properties of methyl 2-(5-formylfuran-2-yl)benzoate?
methyl 2-(5-formylfuran-2-yl)benzoate has a molecular weight of 230.22 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-formylfuran-2-yl)benzoate is sourced from PubChem (CID 763803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).