1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one

C25H24F6O5 — CID 150463700

IUPAC1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one
SMILESO=C(C(CC1CC1)c1ccc(O)c(C(F)(F)F)c1O)C(CC1CC1)c1ccc(O)c(C(F)(F)F)c1O
InChIInChI=1S/C25H24F6O5/c26-24(27,28)19-17(32)7-5-13(22(19)35)15(9-11-1-2-11)21(34)16(10-12-3-4-12)14-6-8-18(33)20(23(14)36)25(29,30)31/h5-8,11-12,15-16,32-33,35-36H,1-4,9-10H2
InChIKeyHQHQTYPUVQAEHK-UHFFFAOYSA-N
MW518.45 g/mol
LogP6.58
Rot. Bonds8

About 1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one

1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one (PubChem CID 150463700) has the molecular formula C25H24F6O5 and a molecular weight of 518.45 g/mol. Its IUPAC name is 1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one.

Molecular Properties

Compound Name1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one
PubChem CID150463700
Molecular FormulaC25H24F6O5
Molecular Weight518.45 g/mol
Exact Mass518.15
IUPAC Name1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one
SMILESO=C(C(CC1CC1)c1ccc(O)c(C(F)(F)F)c1O)C(CC1CC1)c1ccc(O)c(C(F)(F)F)c1O
InChIInChI=1S/C25H24F6O5/c26-24(27,28)19-17(32)7-5-13(22(19)35)15(9-11-1-2-11)21(34)16(10-12-3-4-12)14-6-8-18(33)20(23(14)36)25(29,30)31/h5-8,11-12,15-16,32-33,35-36H,1-4,9-10H2
InChIKeyHQHQTYPUVQAEHK-UHFFFAOYSA-N
XLogP6.58
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 56.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one?
The IUPAC name of 1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one (CID 150463700) is 1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one.
What is the SMILES notation for 1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one?
The canonical SMILES for 1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one is O=C(C(CC1CC1)c1ccc(O)c(C(F)(F)F)c1O)C(CC1CC1)c1ccc(O)c(C(F)(F)F)c1O.
What is the InChIKey of 1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one?
The InChIKey is HQHQTYPUVQAEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6O5/c26-24(27,28)19-17(32)7-5-13(22(19)35)15(9-11-1-2-11)21(34)16(10-12-3-4-12)14-6-8-18(33)20(23(14)36)25(29,30)31/h5-8,11-12,15-16,32-33,35-36H,1-4,9-10H2.
What are the key properties of 1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one?
1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one has a molecular weight of 518.45 g/mol, XLogP of 6.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dicyclopropyl-2,4-bis[2,4-dihydroxy-3-(trifluoromethyl)phenyl]pentan-3-one is sourced from PubChem (CID 150463700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).