4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate

C13H11O4- — CID 6953179

IUPAC4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)[O-])ccc1-c1ccc(CO)o1
InChIInChI=1S/C13H12O4/c1-8-6-9(13(15)16)2-4-11(8)12-5-3-10(7-14)17-12/h2-6,14H,7H2,1H3,(H,15,16)/p-1
InChIKeyDPPJBSCBFUJDEM-UHFFFAOYSA-M
MW231.23 g/mol
LogP1.11
Rot. Bonds3

About 4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate

4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate (PubChem CID 6953179) has the molecular formula C13H11O4- and a molecular weight of 231.23 g/mol. Its IUPAC name is 4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Name4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate
PubChem CID6953179
Molecular FormulaC13H11O4-
Molecular Weight231.23 g/mol
Exact Mass231.07
IUPAC Name4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate
SMILESCc1cc(C(=O)[O-])ccc1-c1ccc(CO)o1
InChIInChI=1S/C13H12O4/c1-8-6-9(13(15)16)2-4-11(8)12-5-3-10(7-14)17-12/h2-6,14H,7H2,1H3,(H,15,16)/p-1
InChIKeyDPPJBSCBFUJDEM-UHFFFAOYSA-M
XLogP1.11
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]acetamide
CID 25239380
4-(4-carboxylato-2-methylphenyl)-3-methylbenzoate
CID 22358461
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-4-methylpentanamide
CID 28665965
N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 28670990
4-chloro-N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]carbamothioyl]benzamide
CID 28687213
4-[5-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 6959053
(E)-N-[4-[5-(hydroxymethyl)furan-2-yl]-3-methylphenyl]-3-phenylprop-2-enamide
CID 28677651
4-(3,5-dimethylphenyl)-3-methylbenzoate
CID 86307245
dimethyl 2-[5-(hydroxymethyl)furan-2-yl]benzene-1,4-dicarboxylate
CID 91679457
4-[5-[(4,6-dioxo-2-phenyl-1,3-dioxan-5-ylidene)methyl]furan-2-yl]-3-methylbenzoate
CID 6959123
1-[5-(4-bromo-2-methylphenyl)furan-2-yl]propan-2-one
CID 81288975
4-[5-[(Z)-2-carboxylato-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethenyl]furan-2-yl]-3-methylbenzoate
CID 8706622

Frequently Asked Questions

What is the IUPAC name of 4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate?
The IUPAC name of 4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate (CID 6953179) is 4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate.
What is the SMILES notation for 4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate?
The canonical SMILES for 4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate is Cc1cc(C(=O)[O-])ccc1-c1ccc(CO)o1.
What is the InChIKey of 4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate?
The InChIKey is DPPJBSCBFUJDEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12O4/c1-8-6-9(13(15)16)2-4-11(8)12-5-3-10(7-14)17-12/h2-6,14H,7H2,1H3,(H,15,16)/p-1.
What are the key properties of 4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate?
4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate has a molecular weight of 231.23 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(hydroxymethyl)furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 6953179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).