methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate

C16H18O4 — CID 106947028

IUPACmethyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)Cc2ccc(C)c(C)c2)o1
InChIInChI=1S/C16H18O4/c1-10-4-5-12(8-11(10)2)9-13(17)14-6-7-15(20-14)16(18)19-3/h4-8,13,17H,9H2,1-3H3
InChIKeyXYLHDBBHUSDHDV-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.96
Rot. Bonds4

About methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate

methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate (PubChem CID 106947028) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate
PubChem CID106947028
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namemethyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)Cc2ccc(C)c(C)c2)o1
InChIInChI=1S/C16H18O4/c1-10-4-5-12(8-11(10)2)9-13(17)14-6-7-15(20-14)16(18)19-3/h4-8,13,17H,9H2,1-3H3
InChIKeyXYLHDBBHUSDHDV-UHFFFAOYSA-N
XLogP2.96
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106947176
methyl 5-[2-(4-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106946976
methyl 5-[(1R)-1-hydroxypropyl]furan-2-carboxylate
CID 82758761
methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate
CID 106947046
methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate
CID 106947102
5-[2-(3,4-dimethoxyphenyl)-1-hydroxyethyl]furan-2-carboxylic acid
CID 106947420
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl 5-[1-hydroxy-3-(4-methoxyphenyl)propyl]furan-2-carboxylate
CID 106947014
2-[(3,4-dimethylphenyl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103973412
[(1S)-1-(5-methoxycarbonylfuran-2-yl)ethyl]-trimethylazanium
CID 919267
2-(3,4-dimethylphenyl)-1-(5-methyl-1-benzofuran-2-yl)ethanol
CID 63017844
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate (CID 106947028) is methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate is COC(=O)c1ccc(C(O)Cc2ccc(C)c(C)c2)o1.
What is the InChIKey of methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate?
The InChIKey is XYLHDBBHUSDHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-10-4-5-12(8-11(10)2)9-13(17)14-6-7-15(20-14)16(18)19-3/h4-8,13,17H,9H2,1-3H3.
What are the key properties of methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate?
methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate is sourced from PubChem (CID 106947028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).