methyl 2-(furan-2-yl)-5-methylbenzoate

C13H12O3 — CID 168524395

IUPACmethyl 2-(furan-2-yl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1-c1ccco1
InChIInChI=1S/C13H12O3/c1-9-5-6-10(12-4-3-7-16-12)11(8-9)13(14)15-2/h3-8H,1-2H3
InChIKeyIKIVUVSUYUEFFD-UHFFFAOYSA-N
MW216.24 g/mol
LogP3.04
Rot. Bonds2

About methyl 2-(furan-2-yl)-5-methylbenzoate

methyl 2-(furan-2-yl)-5-methylbenzoate (PubChem CID 168524395) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is methyl 2-(furan-2-yl)-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(furan-2-yl)-5-methylbenzoate
PubChem CID168524395
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Namemethyl 2-(furan-2-yl)-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1-c1ccco1
InChIInChI=1S/C13H12O3/c1-9-5-6-10(12-4-3-7-16-12)11(8-9)13(14)15-2/h3-8H,1-2H3
InChIKeyIKIVUVSUYUEFFD-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

methyl 2-(furan-2-yl)-4-hydroxy-5-iodobenzoate
CID 102014884
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036
methyl 2-(2-methoxyphenyl)-5-methylbenzoate
CID 11844440
methyl 6-fluoro-3-(furan-2-yl)-2-methylbenzoate
CID 168528080
methyl 2-chloro-5-(furan-2-yl)benzoate
CID 168524498
methyl 4-ethyl-6-(furan-2-yl)-2-hydroxy-3-methylbenzoate
CID 102392505
methyl 2-chloro-6-(furan-2-yl)benzoate
CID 168524975
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 2,4-dichloro-3-(furan-2-yl)benzoate
CID 168526660
ethane;methyl 5-methyl-2-sulfanylbenzoate
CID 142542587
2-(furan-2-yl)-N,4-dimethylaniline
CID 145268852

Frequently Asked Questions

What is the IUPAC name of methyl 2-(furan-2-yl)-5-methylbenzoate?
The IUPAC name of methyl 2-(furan-2-yl)-5-methylbenzoate (CID 168524395) is methyl 2-(furan-2-yl)-5-methylbenzoate.
What is the SMILES notation for methyl 2-(furan-2-yl)-5-methylbenzoate?
The canonical SMILES for methyl 2-(furan-2-yl)-5-methylbenzoate is COC(=O)c1cc(C)ccc1-c1ccco1.
What is the InChIKey of methyl 2-(furan-2-yl)-5-methylbenzoate?
The InChIKey is IKIVUVSUYUEFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-9-5-6-10(12-4-3-7-16-12)11(8-9)13(14)15-2/h3-8H,1-2H3.
What are the key properties of methyl 2-(furan-2-yl)-5-methylbenzoate?
methyl 2-(furan-2-yl)-5-methylbenzoate 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 2-(furan-2-yl)-5-methylbenzoate is sourced from PubChem (CID 168524395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).