methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate

C16H18O4 — CID 106945818

IUPACmethyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate
SMILESCCCC(O)(c1ccccc1)c1ccc(C(=O)OC)o1
InChIInChI=1S/C16H18O4/c1-3-11-16(18,12-7-5-4-6-8-12)14-10-9-13(20-14)15(17)19-2/h4-10,18H,3,11H2,1-2H3
InChIKeyCLHWJOIKEFQIJW-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.10
Rot. Bonds5

About methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate

methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate (PubChem CID 106945818) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate
PubChem CID106945818
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namemethyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate
SMILESCCCC(O)(c1ccccc1)c1ccc(C(=O)OC)o1
InChIInChI=1S/C16H18O4/c1-3-11-16(18,12-7-5-4-6-8-12)14-10-9-13(20-14)15(17)19-2/h4-10,18H,3,11H2,1-2H3
InChIKeyCLHWJOIKEFQIJW-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-(3-chloro-1-hydroxy-1-phenylpropyl)furan-2-carboxylate
CID 106946444
(5-methoxycarbonylfuran-2-yl)methanetriolate
CID 59286378
methyl 5-[1-hydroxy-1-(4-hydroxyphenyl)ethyl]furan-2-carboxylate
CID 106946359
methyl 5-(6,6,6-trifluoro-2-hydroxyhexan-2-yl)furan-2-carboxylate
CID 106946442
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
methyl 5-[1-[(2-hydroxy-2-methylpentyl)amino]ethyl]furan-2-carboxylate
CID 106294446
methyl 5-[1-hydroxy-1-(1-methylcyclopropyl)ethyl]furan-2-carboxylate
CID 106946238
methyl 5-[[benzyl(ethyl)amino]methyl]furan-2-carboxylate
CID 78807669
methyl 5-(1-amino-2-phenylethyl)furan-2-carboxylate
CID 72983472
methyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 86175043
ethane;methyl 5-pent-2-en-2-ylfuran-2-carboxylate
CID 91473500

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate (CID 106945818) is methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate is CCCC(O)(c1ccccc1)c1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate?
The InChIKey is CLHWJOIKEFQIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-3-11-16(18,12-7-5-4-6-8-12)14-10-9-13(20-14)15(17)19-2/h4-10,18H,3,11H2,1-2H3.
What are the key properties of methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate?
methyl 5-(1-hydroxy-1-phenylbutyl)furan-2-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 3.10, 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-1-phenylbutyl)furan-2-carboxylate is sourced from PubChem (CID 106945818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).