methyl 4-(5-pentylfuran-3-yl)benzoate

C17H20O3 — CID 177480731

IUPACmethyl 4-(5-pentylfuran-3-yl)benzoate
SMILESCCCCCc1cc(-c2ccc(C(=O)OC)cc2)co1
InChIInChI=1S/C17H20O3/c1-3-4-5-6-16-11-15(12-20-16)13-7-9-14(10-8-13)17(18)19-2/h7-12H,3-6H2,1-2H3
InChIKeyOPSREKRMDZNGNZ-UHFFFAOYSA-N
MW272.34 g/mol
LogP4.47
Rot. Bonds6

About methyl 4-(5-pentylfuran-3-yl)benzoate

methyl 4-(5-pentylfuran-3-yl)benzoate (PubChem CID 177480731) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is methyl 4-(5-pentylfuran-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5-pentylfuran-3-yl)benzoate
PubChem CID177480731
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Namemethyl 4-(5-pentylfuran-3-yl)benzoate
SMILESCCCCCc1cc(-c2ccc(C(=O)OC)cc2)co1
InChIInChI=1S/C17H20O3/c1-3-4-5-6-16-11-15(12-20-16)13-7-9-14(10-8-13)17(18)19-2/h7-12H,3-6H2,1-2H3
InChIKeyOPSREKRMDZNGNZ-UHFFFAOYSA-N
XLogP4.47
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-(5-pentylfuran-3-yl)benzoate 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

hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate
CID 132595452
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[4-hexoxy-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate
CID 118103021
methyl 4-(4-pentylphenoxy)benzoate
CID 142415116
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
methyl 4-methyl-3-pentylbenzoate
CID 142303739
methyl 4-methyl-3-(4-pentylphenyl)benzoate
CID 157124808
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
methane;1-O-methyl 4-O-pentyl benzene-1,4-dicarboxylate
CID 158882283
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-pentylfuran-3-yl)benzoate?
The IUPAC name of methyl 4-(5-pentylfuran-3-yl)benzoate (CID 177480731) is methyl 4-(5-pentylfuran-3-yl)benzoate.
What is the SMILES notation for methyl 4-(5-pentylfuran-3-yl)benzoate?
The canonical SMILES for methyl 4-(5-pentylfuran-3-yl)benzoate is CCCCCc1cc(-c2ccc(C(=O)OC)cc2)co1.
What is the InChIKey of methyl 4-(5-pentylfuran-3-yl)benzoate?
The InChIKey is OPSREKRMDZNGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c1-3-4-5-6-16-11-15(12-20-16)13-7-9-14(10-8-13)17(18)19-2/h7-12H,3-6H2,1-2H3.
What are the key properties of methyl 4-(5-pentylfuran-3-yl)benzoate?
methyl 4-(5-pentylfuran-3-yl)benzoate has a molecular weight of 272.34 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-pentylfuran-3-yl)benzoate is sourced from PubChem (CID 177480731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).