6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one

C25H25BrO3 — CID 54720598

IUPAC6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
SMILESCCC(Cc1ccc(Br)cc1)c1cc(O)c(C(c2ccccc2)C2CC2)c(=O)o1
InChIInChI=1S/C25H25BrO3/c1-2-17(14-16-8-12-20(26)13-9-16)22-15-21(27)24(25(28)29-22)23(19-10-11-19)18-6-4-3-5-7-18/h3-9,12-13,15,17,19,23,27H,2,10-11,14H2,1H3
InChIKeyJPEMGLNEHWJTJO-UHFFFAOYSA-N
MW453.38 g/mol
LogP6.39
Rot. Bonds7

About 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one

6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one (PubChem CID 54720598) has the molecular formula C25H25BrO3 and a molecular weight of 453.38 g/mol. Its IUPAC name is 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
PubChem CID54720598
Molecular FormulaC25H25BrO3
Molecular Weight453.38 g/mol
Exact Mass452.10
IUPAC Name6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
SMILESCCC(Cc1ccc(Br)cc1)c1cc(O)c(C(c2ccccc2)C2CC2)c(=O)o1
InChIInChI=1S/C25H25BrO3/c1-2-17(14-16-8-12-20(26)13-9-16)22-15-21(27)24(25(28)29-22)23(19-10-11-19)18-6-4-3-5-7-18/h3-9,12-13,15,17,19,23,27H,2,10-11,14H2,1H3
InChIKeyJPEMGLNEHWJTJO-UHFFFAOYSA-N
XLogP6.39
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one?
The IUPAC name of 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one (CID 54720598) is 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one is CCC(Cc1ccc(Br)cc1)c1cc(O)c(C(c2ccccc2)C2CC2)c(=O)o1.
What is the InChIKey of 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one?
The InChIKey is JPEMGLNEHWJTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrO3/c1-2-17(14-16-8-12-20(26)13-9-16)22-15-21(27)24(25(28)29-22)23(19-10-11-19)18-6-4-3-5-7-18/h3-9,12-13,15,17,19,23,27H,2,10-11,14H2,1H3.
What are the key properties of 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one?
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one has a molecular weight of 453.38 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 54720598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).