methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate

C14H12O4 — CID 135029512

IUPACmethyl 4-(2-formyl-5-methylfuran-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)oc2C=O)cc1
InChIInChI=1S/C14H12O4/c1-9-7-12(13(8-15)18-9)10-3-5-11(6-4-10)14(16)17-2/h3-8H,1-2H3
InChIKeyJLAHAYROPUBDAU-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.85
Rot. Bonds3

About methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate

methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate (PubChem CID 135029512) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-formyl-5-methylfuran-3-yl)benzoate
PubChem CID135029512
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Namemethyl 4-(2-formyl-5-methylfuran-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)oc2C=O)cc1
InChIInChI=1S/C14H12O4/c1-9-7-12(13(8-15)18-9)10-3-5-11(6-4-10)14(16)17-2/h3-8H,1-2H3
InChIKeyJLAHAYROPUBDAU-UHFFFAOYSA-N
XLogP2.85
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.85
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

methyl 4-(2,5-dimethylfuran-3-yl)benzoate
CID 102481720
methyl 3-formyl-4-(4-methylphenyl)benzoate
CID 156580319
methyl 4-(5-methylfuran-2-yl)benzoate
CID 5219873
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
methyl 4-(2-formyl-3,4-dihydroxy-5-methoxyphenyl)benzoate
CID 172796965
methyl 4-(3,5-difluoro-4-formylphenyl)benzoate
CID 135230825
ethane;methyl 4-formylbenzoate
CID 91069506
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-(2-hydroxyphenyl)benzoate
CID 4564856
ethane;methyl 4-(5-amino-2-methylphenyl)benzoate
CID 142234774

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate?
The IUPAC name of methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate (CID 135029512) is methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate.
What is the SMILES notation for methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate?
The canonical SMILES for methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate is COC(=O)c1ccc(-c2cc(C)oc2C=O)cc1.
What is the InChIKey of methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate?
The InChIKey is JLAHAYROPUBDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-9-7-12(13(8-15)18-9)10-3-5-11(6-4-10)14(16)17-2/h3-8H,1-2H3.
What are the key properties of methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate?
methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate has a molecular weight of 244.25 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate is sourced from PubChem (CID 135029512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).