5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one

C27H32O3 — CID 54687928

IUPAC5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one
SMILESCCCCC1(CCCc2ccccc2)OC(=O)C(C(c2ccccc2)C2CC2)=C1O
InChIInChI=1S/C27H32O3/c1-2-3-18-27(19-10-13-20-11-6-4-7-12-20)25(28)24(26(29)30-27)23(22-16-17-22)21-14-8-5-9-15-21/h4-9,11-12,14-15,22-23,28H,2-3,10,13,16-19H2,1H3
InChIKeyAAMXYOWDAGOVJH-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.50
Rot. Bonds10

About 5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one

5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one (PubChem CID 54687928) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is 5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one.

Molecular Properties

Compound Name5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one
PubChem CID54687928
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one
SMILESCCCCC1(CCCc2ccccc2)OC(=O)C(C(c2ccccc2)C2CC2)=C1O
InChIInChI=1S/C27H32O3/c1-2-3-18-27(19-10-13-20-11-6-4-7-12-20)25(28)24(26(29)30-27)23(22-16-17-22)21-14-8-5-9-15-21/h4-9,11-12,14-15,22-23,28H,2-3,10,13,16-19H2,1H3
InChIKeyAAMXYOWDAGOVJH-UHFFFAOYSA-N
XLogP6.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one?
The IUPAC name of 5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one (CID 54687928) is 5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one.
What is the SMILES notation for 5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one?
The canonical SMILES for 5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one is CCCCC1(CCCc2ccccc2)OC(=O)C(C(c2ccccc2)C2CC2)=C1O.
What is the InChIKey of 5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one?
The InChIKey is AAMXYOWDAGOVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3/c1-2-3-18-27(19-10-13-20-11-6-4-7-12-20)25(28)24(26(29)30-27)23(22-16-17-22)21-14-8-5-9-15-21/h4-9,11-12,14-15,22-23,28H,2-3,10,13,16-19H2,1H3.
What are the key properties of 5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one?
5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one has a molecular weight of 404.55 g/mol, XLogP of 6.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)furan-2-one is sourced from PubChem (CID 54687928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).