benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate

C18H16O4 — CID 176829212

IUPACbenzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate
SMILESCc1c(C)c(C(=O)OCc2ccccc2)c2occc2c1O
InChIInChI=1S/C18H16O4/c1-11-12(2)16(19)14-8-9-21-17(14)15(11)18(20)22-10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3
InChIKeyIQFSSQSPOUMIOR-UHFFFAOYSA-N
MW296.32 g/mol
LogP4.11
Rot. Bonds3

About benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate

benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate (PubChem CID 176829212) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate
PubChem CID176829212
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Namebenzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate
SMILESCc1c(C)c(C(=O)OCc2ccccc2)c2occc2c1O
InChIInChI=1S/C18H16O4/c1-11-12(2)16(19)14-8-9-21-17(14)15(11)18(20)22-10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3
InChIKeyIQFSSQSPOUMIOR-UHFFFAOYSA-N
XLogP4.11
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl 4,5-dimethylfuran-2,3-dicarboxylate
CID 134511565
methyl 4-phenylmethoxy-1-benzofuran-7-carboxylate
CID 142441350
2-O-benzyl 1-O-ethyl 3,4,5,6-tetrabromobenzene-1,2-dicarboxylate
CID 142686765
1-[4-hydroxy-5-methyl-7-(4-phenylphenyl)-1-benzofuran-6-yl]ethanone
CID 134848098
benzyl 2-hydroxy-6-sulfanylbenzoate
CID 57290903
3-ethoxycarbonyl-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylate
CID 25181284
2-hydroxy-4-methoxy-6-methyl-3-phenylmethoxycarbonylbenzoic acid
CID 10860036
benzyl 2-methyl-5-(pentafluoro-λ6-sulfanyl)-1H-indole-3-carboxylate
CID 132566613
benzyl benzoate
CID 2345
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
tribenzyl 2-aminopyrimidine-4,5,6-tricarboxylate
CID 167060658
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate?
The IUPAC name of benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate (CID 176829212) is benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate.
What is the SMILES notation for benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate?
The canonical SMILES for benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate is Cc1c(C)c(C(=O)OCc2ccccc2)c2occc2c1O.
What is the InChIKey of benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate?
The InChIKey is IQFSSQSPOUMIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-11-12(2)16(19)14-8-9-21-17(14)15(11)18(20)22-10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3.
What are the key properties of benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate?
benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate has a molecular weight of 296.32 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-5,6-dimethyl-1-benzofuran-7-carboxylate is sourced from PubChem (CID 176829212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).