5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one

C23H27BrO3 — CID 174292201

IUPAC5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one
SMILESCCC(c1ccccc1)c1c(O)c(Br)c(CC(C)C2CC2C2CC2)oc1=O
InChIInChI=1S/C23H27BrO3/c1-3-16(14-7-5-4-6-8-14)20-22(25)21(24)19(27-23(20)26)11-13(2)17-12-18(17)15-9-10-15/h4-8,13,15-18,25H,3,9-12H2,1-2H3
InChIKeyITJBBKKFLCZGHJ-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.87
Rot. Bonds7

About 5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one

5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one (PubChem CID 174292201) has the molecular formula C23H27BrO3 and a molecular weight of 431.37 g/mol. Its IUPAC name is 5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one.

Molecular Properties

Compound Name5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one
PubChem CID174292201
Molecular FormulaC23H27BrO3
Molecular Weight431.37 g/mol
Exact Mass430.11
IUPAC Name5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one
SMILESCCC(c1ccccc1)c1c(O)c(Br)c(CC(C)C2CC2C2CC2)oc1=O
InChIInChI=1S/C23H27BrO3/c1-3-16(14-7-5-4-6-8-14)20-22(25)21(24)19(27-23(20)26)11-13(2)17-12-18(17)15-9-10-15/h4-8,13,15-18,25H,3,9-12H2,1-2H3
InChIKeyITJBBKKFLCZGHJ-UHFFFAOYSA-N
XLogP5.87
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,8-dihydroxy-3-(1-phenylpropyl)chromen-2-one
CID 71441489
4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one
CID 54728306
4-hydroxy-6-[(1R,2R)-1-hydroxy-1-phenylbutan-2-yl]-3-(1-phenylpropyl)pyran-2-one
CID 70106567
4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one
CID 54704412
6-[1-(4-bromophenyl)butan-2-yl]-3-[cyclopropyl(phenyl)methyl]-4-hydroxypyran-2-one
CID 54720598
4-hydroxy-6-(1-phenylhexan-3-yl)-3-(1-phenylpropyl)pyran-2-one
CID 177372129
6-[1-(2-cyclopropylcyclopropyl)propan-2-yl]-3-(1,3-diphenylpropan-2-yl)-4-hydroxypyran-2-one
CID 150123426
4-hydroxy-3-(1-phenylpropyl)chromen-2-one;2-phenylindene-1,3-dione
CID 87581664
4-hydroxy-6-(1-naphthalen-2-ylbutan-2-yl)-3-(1-phenylpropyl)pyran-2-one
CID 54720642
4-hydroxy-6-[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)butan-2-yl]-3-(1-phenylpropyl)pyran-2-one
CID 70104683
oxalic acid;1-phenylpropylbenzene
CID 67824543
1-(benzenesulfonyl)-3-[2-[[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-3-yl]-phenylmethyl]cyclopropyl]urea
CID 67809602

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one?
The IUPAC name of 5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one (CID 174292201) is 5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one.
What is the SMILES notation for 5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one?
The canonical SMILES for 5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one is CCC(c1ccccc1)c1c(O)c(Br)c(CC(C)C2CC2C2CC2)oc1=O.
What is the InChIKey of 5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one?
The InChIKey is ITJBBKKFLCZGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrO3/c1-3-16(14-7-5-4-6-8-14)20-22(25)21(24)19(27-23(20)26)11-13(2)17-12-18(17)15-9-10-15/h4-8,13,15-18,25H,3,9-12H2,1-2H3.
What are the key properties of 5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one?
5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one has a molecular weight of 431.37 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[2-(2-cyclopropylcyclopropyl)propyl]-4-hydroxy-3-(1-phenylpropyl)pyran-2-one is sourced from PubChem (CID 174292201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).