[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate

C24H26O5 — CID 54173958

IUPAC[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate
SMILESCC(=O)OC(CCCCCc1ccc(-c2ccccc2)cc1)C1=CC(=O)OC1O
InChIInChI=1S/C24H26O5/c1-17(25)28-22(21-16-23(26)29-24(21)27)11-7-2-4-8-18-12-14-20(15-13-18)19-9-5-3-6-10-19/h3,5-6,9-10,12-16,22,24,27H,2,4,7-8,11H2,1H3
InChIKeyOWYOPBUARPWKNQ-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.19
Rot. Bonds9

About [1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate

[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate (PubChem CID 54173958) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is [1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate.

Molecular Properties

Compound Name[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate
PubChem CID54173958
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Name[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate
SMILESCC(=O)OC(CCCCCc1ccc(-c2ccccc2)cc1)C1=CC(=O)OC1O
InChIInChI=1S/C24H26O5/c1-17(25)28-22(21-16-23(26)29-24(21)27)11-7-2-4-8-18-12-14-20(15-13-18)19-9-5-3-6-10-19/h3,5-6,9-10,12-16,22,24,27H,2,4,7-8,11H2,1H3
InChIKeyOWYOPBUARPWKNQ-UHFFFAOYSA-N
XLogP4.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl acetate;2-phenylethanamine
CID 22165574
(4S)-4-amino-5-[1-(2-hydroxy-5-oxo-2H-furan-3-yl)tridecoxy]-5-oxopentanoic acid
CID 67919886
2-hydroxy-3-(7-phenylhept-1-ynyl)-2H-furan-5-one
CID 22165552
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
7-[4-(4-acetyloxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657519
2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 56631136
[2-acetyloxy-2-(4-phenylphenyl)ethyl] acetate
CID 135063866
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657190
(2R)-2-hydroxy-3-phenyl-2H-furan-5-one
CID 163035429
3-acetyloxy-3-phenylpropanoic acid;1,1'-biphenyl
CID 19790806
[2,4,6,10-tetrahydroxy-1-(2-hydroxy-5-oxocyclohex-3-en-1-yl)-22-phenyldocosan-8-yl] acetate
CID 163001172

Frequently Asked Questions

What is the IUPAC name of [1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate?
The IUPAC name of [1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate (CID 54173958) is [1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate.
What is the SMILES notation for [1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate?
The canonical SMILES for [1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate is CC(=O)OC(CCCCCc1ccc(-c2ccccc2)cc1)C1=CC(=O)OC1O.
What is the InChIKey of [1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate?
The InChIKey is OWYOPBUARPWKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-17(25)28-22(21-16-23(26)29-24(21)27)11-7-2-4-8-18-12-14-20(15-13-18)19-9-5-3-6-10-19/h3,5-6,9-10,12-16,22,24,27H,2,4,7-8,11H2,1H3.
What are the key properties of [1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate?
[1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate has a molecular weight of 394.47 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-(4-phenylphenyl)hexyl] acetate is sourced from PubChem (CID 54173958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).