3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one

C25H26O3 — CID 54708191

IUPAC3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2)c(=O)o1
InChIInChI=1S/C25H26O3/c1-2-18(15-17-9-5-3-6-10-17)22-16-21(26)24(25(27)28-22)23(20-13-14-20)19-11-7-4-8-12-19/h3-12,16,18,20,23,26H,2,13-15H2,1H3
InChIKeyNIWRYPYYEGRGKQ-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.62
Rot. Bonds7

About 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one

3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one (PubChem CID 54708191) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
PubChem CID54708191
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
SMILESCCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2)c(=O)o1
InChIInChI=1S/C25H26O3/c1-2-18(15-17-9-5-3-6-10-17)22-16-21(26)24(25(27)28-22)23(20-13-14-20)19-11-7-4-8-12-19/h3-12,16,18,20,23,26H,2,13-15H2,1H3
InChIKeyNIWRYPYYEGRGKQ-UHFFFAOYSA-N
XLogP5.62
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.62
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-6-(1-phenylbutan-2-yl)pyran-2-one?
The IUPAC name of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one (CID 54708191) is 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
The canonical SMILES for 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one is CCC(Cc1ccccc1)c1cc(O)c(C(c2ccccc2)C2CC2)c(=O)o1.
What is the InChIKey of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
The InChIKey is NIWRYPYYEGRGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O3/c1-2-18(15-17-9-5-3-6-10-17)22-16-21(26)24(25(27)28-22)23(20-13-14-20)19-11-7-4-8-12-19/h3-12,16,18,20,23,26H,2,13-15H2,1H3.
What are the key properties of 3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one?
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one has a molecular weight of 374.48 g/mol, XLogP of 5.62, 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]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one is sourced from PubChem (CID 54708191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).