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

C25H25BrO3 — CID 54720648

IUPAC6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
SMILESCCC(Cc1cccc(Br)c1)c1cc(O)c(C(c2ccccc2)C2CC2)c(=O)o1
InChIInChI=1S/C25H25BrO3/c1-2-17(13-16-7-6-10-20(26)14-16)22-15-21(27)24(25(28)29-22)23(19-11-12-19)18-8-4-3-5-9-18/h3-10,14-15,17,19,23,27H,2,11-13H2,1H3
InChIKeyZNSFNHDFUWNXJJ-UHFFFAOYSA-N
MW453.38 g/mol
LogP6.39
Rot. Bonds7

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

6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one (PubChem CID 54720648) has the molecular formula C25H25BrO3 and a molecular weight of 453.38 g/mol. Its IUPAC name is 6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
PubChem CID54720648
Molecular FormulaC25H25BrO3
Molecular Weight453.38 g/mol
Exact Mass452.10
IUPAC Name6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
SMILESCCC(Cc1cccc(Br)c1)c1cc(O)c(C(c2ccccc2)C2CC2)c(=O)o1
InChIInChI=1S/C25H25BrO3/c1-2-17(13-16-7-6-10-20(26)14-16)22-15-21(27)24(25(28)29-22)23(19-11-12-19)18-8-4-3-5-9-18/h3-10,14-15,17,19,23,27H,2,11-13H2,1H3
InChIKeyZNSFNHDFUWNXJJ-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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Related Compounds

6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720598
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54729683
4-[[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]methyl]phenyl]sulfamoyl]benzamide
CID 54693185
3-[[5-(aminomethyl)thiophen-2-yl]-cyclopropylmethyl]-4-hydroxy-6-(1-phenylbutan-2-yl)pyran-2-one
CID 54732001
3-[(3-aminophenyl)-cyclopropylmethyl]-4-hydroxy-6-(1-hydroxypentan-3-yl)pyran-2-one
CID 54711491
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxypyran-2-one
CID 70092378
3-amino-N-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]benzenesulfonamide
CID 67811487
3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one
CID 54726756
4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one
CID 54720642
1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea
CID 67809602
6-(2-cyclopropylethyl)-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720553
3-[cyclopropyl(phenyl)methyl]-6-[2-(furan-3-yl)-2-hydroxyethyl]-4-hydroxypyran-2-one
CID 54720627

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one?
The IUPAC name of 6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one (CID 54720648) is 6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one is CCC(Cc1cccc(Br)c1)c1cc(O)c(C(c2ccccc2)C2CC2)c(=O)o1.
What is the InChIKey of 6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one?
The InChIKey is ZNSFNHDFUWNXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrO3/c1-2-17(13-16-7-6-10-20(26)14-16)22-15-21(27)24(25(28)29-22)23(19-11-12-19)18-8-4-3-5-9-18/h3-10,14-15,17,19,23,27H,2,11-13H2,1H3.
What are the key properties of 6-[1-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one?
6-[1-(3-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-(3-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one is sourced from PubChem (CID 54720648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).