3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one

C24H26O3 — CID 54687924

IUPAC3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one
SMILESCCC1(CCc2ccccc2)OC(=O)C(C(c2ccccc2)C2CC2)=C1O
InChIInChI=1S/C24H26O3/c1-2-24(16-15-17-9-5-3-6-10-17)22(25)21(23(26)27-24)20(19-13-14-19)18-11-7-4-8-12-18/h3-12,19-20,25H,2,13-16H2,1H3
InChIKeyZKMISRVPGGZGAX-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.33
Rot. Bonds7

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

3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one (PubChem CID 54687924) has the molecular formula C24H26O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one
PubChem CID54687924
Molecular FormulaC24H26O3
Molecular Weight362.47 g/mol
Exact Mass362.19
IUPAC Name3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one
SMILESCCC1(CCc2ccccc2)OC(=O)C(C(c2ccccc2)C2CC2)=C1O
InChIInChI=1S/C24H26O3/c1-2-24(16-15-17-9-5-3-6-10-17)22(25)21(23(26)27-24)20(19-13-14-19)18-11-7-4-8-12-18/h3-12,19-20,25H,2,13-16H2,1H3
InChIKeyZKMISRVPGGZGAX-UHFFFAOYSA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one (CID 54687924) is 3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one is CCC1(CCc2ccccc2)OC(=O)C(C(c2ccccc2)C2CC2)=C1O.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one?
The InChIKey is ZKMISRVPGGZGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O3/c1-2-24(16-15-17-9-5-3-6-10-17)22(25)21(23(26)27-24)20(19-13-14-19)18-11-7-4-8-12-18/h3-12,19-20,25H,2,13-16H2,1H3.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one?
3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one has a molecular weight of 362.47 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(phenyl)methyl]-5-ethyl-4-hydroxy-5-(2-phenylethyl)furan-2-one is sourced from PubChem (CID 54687924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).