6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one

C17H17BrO3 — CID 142653673

IUPAC6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one
SMILESO=c1cc(O)cc(C(Cc2ccc(Br)cc2)CC2CC2)o1
InChIInChI=1S/C17H17BrO3/c18-14-5-3-12(4-6-14)8-13(7-11-1-2-11)16-9-15(19)10-17(20)21-16/h3-6,9-11,13,19H,1-2,7-8H2
InChIKeyTZOPVOLCPSKODN-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.23
Rot. Bonds5

About 6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one

6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one (PubChem CID 142653673) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one
PubChem CID142653673
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one
SMILESO=c1cc(O)cc(C(Cc2ccc(Br)cc2)CC2CC2)o1
InChIInChI=1S/C17H17BrO3/c18-14-5-3-12(4-6-14)8-13(7-11-1-2-11)16-9-15(19)10-17(20)21-16/h3-6,9-11,13,19H,1-2,7-8H2
InChIKeyTZOPVOLCPSKODN-UHFFFAOYSA-N
XLogP4.23
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-6-[(2S)-1-phenylbutan-2-yl]pyran-2-one
CID 129362698
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720598
1-(4-bromophenyl)-3-(thian-4-yl)propan-2-ol
CID 105077414
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one
CID 70092378
4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane
CID 66041693
6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one
CID 142653691
(2S)-3-(4-bromophenyl)-2-(cyclopropylmethoxy)propanoic acid
CID 68527920
2-(4-bromophenyl)-1-(oxolan-3-yl)ethanamine
CID 61276449
1-bromo-4-(3-bromo-2-cyclopropylpropyl)benzene
CID 104819632
2-(4-bromophenyl)-1-piperidin-4-ylethanol
CID 79016497
2-(4-bromophenyl)ethane-1,1-diol
CID 54153595
2-[(4-bromophenyl)methyl]-3-(cyclopropylmethoxy)propan-1-ol
CID 106931287

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one?
The IUPAC name of 6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one (CID 142653673) is 6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one is O=c1cc(O)cc(C(Cc2ccc(Br)cc2)CC2CC2)o1.
What is the InChIKey of 6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one?
The InChIKey is TZOPVOLCPSKODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c18-14-5-3-12(4-6-14)8-13(7-11-1-2-11)16-9-15(19)10-17(20)21-16/h3-6,9-11,13,19H,1-2,7-8H2.
What are the key properties of 6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one?
6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one has a molecular weight of 349.22 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-bromophenyl)-3-cyclopropylpropan-2-yl]-4-hydroxypyran-2-one is sourced from PubChem (CID 142653673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).