methyl 4-(2,5-dimethylfuran-3-yl)benzoate

C14H14O3 — CID 102481720

IUPACmethyl 4-(2,5-dimethylfuran-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)oc2C)cc1
InChIInChI=1S/C14H14O3/c1-9-8-13(10(2)17-9)11-4-6-12(7-5-11)14(15)16-3/h4-8H,1-3H3
InChIKeyWBHPNWRPTGYOCZ-UHFFFAOYSA-N
MW230.26 g/mol
LogP3.35
Rot. Bonds2

About methyl 4-(2,5-dimethylfuran-3-yl)benzoate

methyl 4-(2,5-dimethylfuran-3-yl)benzoate (PubChem CID 102481720) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylfuran-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylfuran-3-yl)benzoate
PubChem CID102481720
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Namemethyl 4-(2,5-dimethylfuran-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cc(C)oc2C)cc1
InChIInChI=1S/C14H14O3/c1-9-8-13(10(2)17-9)11-4-6-12(7-5-11)14(15)16-3/h4-8H,1-3H3
InChIKeyWBHPNWRPTGYOCZ-UHFFFAOYSA-N
XLogP3.35
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-formyl-5-methylfuran-3-yl)benzoate
CID 135029512
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
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
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
methyl 4-[5-(3,4,5-trimethylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
CID 58104852
methyl 4-[(Z)-[(2,5-dimethylfuran-3-carbonyl)hydrazinylidene]methyl]benzoate
CID 5402097

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dimethylfuran-3-yl)benzoate?
The IUPAC name of methyl 4-(2,5-dimethylfuran-3-yl)benzoate (CID 102481720) is methyl 4-(2,5-dimethylfuran-3-yl)benzoate.
What is the SMILES notation for methyl 4-(2,5-dimethylfuran-3-yl)benzoate?
The canonical SMILES for methyl 4-(2,5-dimethylfuran-3-yl)benzoate is COC(=O)c1ccc(-c2cc(C)oc2C)cc1.
What is the InChIKey of methyl 4-(2,5-dimethylfuran-3-yl)benzoate?
The InChIKey is WBHPNWRPTGYOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-9-8-13(10(2)17-9)11-4-6-12(7-5-11)14(15)16-3/h4-8H,1-3H3.
What are the key properties of methyl 4-(2,5-dimethylfuran-3-yl)benzoate?
methyl 4-(2,5-dimethylfuran-3-yl)benzoate has a molecular weight of 230.26 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dimethylfuran-3-yl)benzoate is sourced from PubChem (CID 102481720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).