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

C13H12O3 — CID 5219873

IUPACmethyl 4-(5-methylfuran-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C)o2)cc1
InChIInChI=1S/C13H12O3/c1-9-3-8-12(16-9)10-4-6-11(7-5-10)13(14)15-2/h3-8H,1-2H3
InChIKeyFJPNKLXXHWBEFQ-UHFFFAOYSA-N
MW216.24 g/mol
LogP3.04
Rot. Bonds2

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

methyl 4-(5-methylfuran-2-yl)benzoate (PubChem CID 5219873) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 4-(5-methylfuran-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-methylfuran-2-yl)benzoate
PubChem CID5219873
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Namemethyl 4-(5-methylfuran-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C)o2)cc1
InChIInChI=1S/C13H12O3/c1-9-3-8-12(16-9)10-4-6-11(7-5-10)13(14)15-2/h3-8H,1-2H3
InChIKeyFJPNKLXXHWBEFQ-UHFFFAOYSA-N
XLogP3.04
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-methylfuran-2-yl)phenyl]ethanone
CID 5167325
methyl 4-(5-propan-2-ylfuran-2-yl)benzoate
CID 155632242
methyl 4-methylbenzoate
CID 91113291
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 7455
4-(5-methylfuran-2-yl)-N-(4-methylphenyl)benzamide
CID 7463717
2-(4-methoxyphenyl)-5-methylfuran
CID 11171456
methyl 4-(2,5-dimethylfuran-3-yl)benzoate
CID 102481720
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
(4-methoxycarbonylphenyl)methyl 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728035
methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
methyl 4-(1,2-oxazol-5-yl)benzoate
CID 44541917

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methylfuran-2-yl)benzoate?
The IUPAC name of methyl 4-(5-methylfuran-2-yl)benzoate (CID 5219873) is methyl 4-(5-methylfuran-2-yl)benzoate.
What is the SMILES notation for methyl 4-(5-methylfuran-2-yl)benzoate?
The canonical SMILES for methyl 4-(5-methylfuran-2-yl)benzoate is COC(=O)c1ccc(-c2ccc(C)o2)cc1.
What is the InChIKey of methyl 4-(5-methylfuran-2-yl)benzoate?
The InChIKey is FJPNKLXXHWBEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-9-3-8-12(16-9)10-4-6-11(7-5-10)13(14)15-2/h3-8H,1-2H3.
What are the key properties of methyl 4-(5-methylfuran-2-yl)benzoate?
methyl 4-(5-methylfuran-2-yl)benzoate has a molecular weight of 216.24 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methylfuran-2-yl)benzoate is sourced from PubChem (CID 5219873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).