4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one

C23H30O4 — CID 69135273

IUPAC4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
SMILESO=C(CCCC1CCCCC1)C1=C(O)C(CCCc2ccccc2)OC1=O
InChIInChI=1S/C23H30O4/c24-19(15-7-13-17-9-3-1-4-10-17)21-22(25)20(27-23(21)26)16-8-14-18-11-5-2-6-12-18/h2,5-6,11-12,17,20,25H,1,3-4,7-10,13-16H2
InChIKeyREFDLKSKWJBSSH-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.07
Rot. Bonds9

About 4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one

4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one (PubChem CID 69135273) has the molecular formula C23H30O4 and a molecular weight of 370.49 g/mol. Its IUPAC name is 4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
PubChem CID69135273
Molecular FormulaC23H30O4
Molecular Weight370.49 g/mol
Exact Mass370.21
IUPAC Name4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
SMILESO=C(CCCC1CCCCC1)C1=C(O)C(CCCc2ccccc2)OC1=O
InChIInChI=1S/C23H30O4/c24-19(15-7-13-17-9-3-1-4-10-17)21-22(25)20(27-23(21)26)16-8-14-18-11-5-2-6-12-18/h2,5-6,11-12,17,20,25H,1,3-4,7-10,13-16H2
InChIKeyREFDLKSKWJBSSH-UHFFFAOYSA-N
XLogP5.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[2-(9H-fluoren-9-yl)acetyl]-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
CID 69135143
3-hydroxy-4-(3-methylsulfanylpropanoyl)-2-(2-phenylethyl)-2H-furan-5-one
CID 69134482
3-hydroxy-2-(2-methylsulfanylpropyl)-4-(4-phenylbutanoyl)-2H-furan-5-one
CID 69136101
1-(2-cyclopentylethyl)-3-(3-phenylpropyl)urea
CID 55570336
2-phenylethylcyclooctane
CID 54073487
4-cyclopropylbutylbenzene
CID 10261592
3-phenylpropyl N-(3-cycloheptylpropyl)carbamate
CID 54329594
5-cyclopropylpentylbenzene
CID 91089836
4-(4-phenylbutyl)cyclohexan-1-one
CID 147953036
4-(3-phenylpropyl)piperidine-1-carboxylic acid
CID 67759674
3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one
CID 69066807
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one?
The IUPAC name of 4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one (CID 69135273) is 4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one.
What is the SMILES notation for 4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one?
The canonical SMILES for 4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one is O=C(CCCC1CCCCC1)C1=C(O)C(CCCc2ccccc2)OC1=O.
What is the InChIKey of 4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one?
The InChIKey is REFDLKSKWJBSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4/c24-19(15-7-13-17-9-3-1-4-10-17)21-22(25)20(27-23(21)26)16-8-14-18-11-5-2-6-12-18/h2,5-6,11-12,17,20,25H,1,3-4,7-10,13-16H2.
What are the key properties of 4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one?
4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one has a molecular weight of 370.49 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylbutanoyl)-3-hydroxy-2-(3-phenylpropyl)-2H-furan-5-one is sourced from PubChem (CID 69135273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).