methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate

C16H18O4 — CID 106947102

IUPACmethyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)CCc2ccccc2C)o1
InChIInChI=1S/C16H18O4/c1-11-5-3-4-6-12(11)7-8-13(17)14-9-10-15(20-14)16(18)19-2/h3-6,9-10,13,17H,7-8H2,1-2H3
InChIKeyQNIZCAQZSZUYHY-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.04
Rot. Bonds5

About methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate

methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate (PubChem CID 106947102) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate
PubChem CID106947102
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namemethyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(C(O)CCc2ccccc2C)o1
InChIInChI=1S/C16H18O4/c1-11-5-3-4-6-12(11)7-8-13(17)14-9-10-15(20-14)16(18)19-2/h3-6,9-10,13,17H,7-8H2,1-2H3
InChIKeyQNIZCAQZSZUYHY-UHFFFAOYSA-N
XLogP3.04
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]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-[1-hydroxy-3-(4-methoxyphenyl)propyl]furan-2-carboxylate
CID 106947014
methyl 5-(1-hydroxy-4-methylpentyl)furan-2-carboxylate
CID 106947046
methyl 5-[2-(3,4-dimethylphenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106947028
methyl 5-[2-(4-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106946976
methyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 86175043
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
1-(5-methyl-1-benzofuran-2-yl)-3-(2-methylphenyl)propan-1-ol
CID 105129184
methyl 5-[2-(3-bromophenyl)-1-hydroxyethyl]furan-2-carboxylate
CID 106947176
methyl 5-[1-[(2-bromophenyl)methyl-methylamino]ethyl]furan-2-carboxylate
CID 78974983
methyl 5-(1-amino-2-phenylethyl)furan-2-carboxylate
CID 72983472
1-(4-ethylphenyl)-4-(2-methylphenyl)butan-2-ol
CID 105080198
methyl 5-(1-chloroethyl)furan-2-carboxylate
CID 43810601

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate (CID 106947102) is methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate is COC(=O)c1ccc(C(O)CCc2ccccc2C)o1.
What is the InChIKey of methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate?
The InChIKey is QNIZCAQZSZUYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-11-5-3-4-6-12(11)7-8-13(17)14-9-10-15(20-14)16(18)19-2/h3-6,9-10,13,17H,7-8H2,1-2H3.
What are the key properties of methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate?
methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-hydroxy-3-(2-methylphenyl)propyl]furan-2-carboxylate is sourced from PubChem (CID 106947102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).