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

C26H30O3 — CID 54687919

IUPAC3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one
SMILESCCCC1(CCCc2ccccc2)OC(=O)C(C(c2ccccc2)C2CC2)=C1O
InChIInChI=1S/C26H30O3/c1-2-17-26(18-9-12-19-10-5-3-6-11-19)24(27)23(25(28)29-26)22(21-15-16-21)20-13-7-4-8-14-20/h3-8,10-11,13-14,21-22,27H,2,9,12,15-18H2,1H3
InChIKeyNTDFBHIEFLSGQD-UHFFFAOYSA-N
MW390.52 g/mol
LogP6.11
Rot. Bonds9

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

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one (PubChem CID 54687919) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one
PubChem CID54687919
Molecular FormulaC26H30O3
Molecular Weight390.52 g/mol
Exact Mass390.22
IUPAC Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one
SMILESCCCC1(CCCc2ccccc2)OC(=O)C(C(c2ccccc2)C2CC2)=C1O
InChIInChI=1S/C26H30O3/c1-2-17-26(18-9-12-19-10-5-3-6-11-19)24(27)23(25(28)29-26)22(21-15-16-21)20-13-7-4-8-14-20/h3-8,10-11,13-14,21-22,27H,2,9,12,15-18H2,1H3
InChIKeyNTDFBHIEFLSGQD-UHFFFAOYSA-N
XLogP6.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.52
LogP ≤ 56.11
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]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one (CID 54687919) is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one is CCCC1(CCCc2ccccc2)OC(=O)C(C(c2ccccc2)C2CC2)=C1O.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one?
The InChIKey is NTDFBHIEFLSGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3/c1-2-17-26(18-9-12-19-10-5-3-6-11-19)24(27)23(25(28)29-26)22(21-15-16-21)20-13-7-4-8-14-20/h3-8,10-11,13-14,21-22,27H,2,9,12,15-18H2,1H3.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one?
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one has a molecular weight of 390.52 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-5-(3-phenylpropyl)-5-propylfuran-2-one is sourced from PubChem (CID 54687919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).