5-(4-phenylbutyl)furan-2-carboxylic acid

C15H16O3 — CID 86713049

IUPAC5-(4-phenylbutyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCCc2ccccc2)o1
InChIInChI=1S/C15H16O3/c16-15(17)14-11-10-13(18-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,16,17)
InChIKeyBUNNDYZPHYMACG-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.54
Rot. Bonds6

About 5-(4-phenylbutyl)furan-2-carboxylic acid

5-(4-phenylbutyl)furan-2-carboxylic acid (PubChem CID 86713049) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-(4-phenylbutyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-phenylbutyl)furan-2-carboxylic acid
PubChem CID86713049
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name5-(4-phenylbutyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CCCCc2ccccc2)o1
InChIInChI=1S/C15H16O3/c16-15(17)14-11-10-13(18-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,16,17)
InChIKeyBUNNDYZPHYMACG-UHFFFAOYSA-N
XLogP3.54
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-hexylfuran-2-carboxylic acid
CID 86015959
5-pentadecylfuran-2-carboxylic acid
CID 177129672
5-[2-(2-methoxyphenyl)ethyl]furan-2-carboxylic acid
CID 23148945
5-[3-(methanesulfonamido)propyl]furan-2-carboxylic acid
CID 22246769
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676
4-phenylbutylbenzene
CID 141301927
bis(5-carboxyfuran-2-yl)iodanium
CID 139729150
1-[5-[(3R)-3-amino-4-hydroxy-3-methylbutyl]furan-2-yl]-5-phenylpentan-1-one
CID 66672941
(2R)-2-amino-2-methyl-4-[5-(5-phenylpentyl)furan-2-yl]butan-1-ol
CID 66673033
5-[[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]methyl]furan-2-carboxylic acid
CID 120527270
5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
CID 10018085
1,9-diphenylnonan-5-one
CID 23467830

Frequently Asked Questions

What is the IUPAC name of 5-(4-phenylbutyl)furan-2-carboxylic acid?
The IUPAC name of 5-(4-phenylbutyl)furan-2-carboxylic acid (CID 86713049) is 5-(4-phenylbutyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(4-phenylbutyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(4-phenylbutyl)furan-2-carboxylic acid is O=C(O)c1ccc(CCCCc2ccccc2)o1.
What is the InChIKey of 5-(4-phenylbutyl)furan-2-carboxylic acid?
The InChIKey is BUNNDYZPHYMACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c16-15(17)14-11-10-13(18-14)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,16,17).
What are the key properties of 5-(4-phenylbutyl)furan-2-carboxylic acid?
5-(4-phenylbutyl)furan-2-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-phenylbutyl)furan-2-carboxylic acid is sourced from PubChem (CID 86713049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).