2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene

C46H24F24O4 — CID 157153259

IUPAC2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene
SMILESCOc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Oc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H14F12O2.C22H10F12O2/c1-37-19-9-18(12-5-15(23(31,32)33)8-16(6-12)24(34,35)36)20(38-2)10-17(19)11-3-13(21(25,26)27)7-14(4-11)22(28,29)30;23-19(24,25)11-1-9(2-12(5-11)20(26,27)28)15-7-18(36)16(8-17(15)35)10-3-13(21(29,30)31)6-14(4-10)22(32,33)34/h3-10H,1-2H3;1-8,35-36H
InChIKeyALMVRAZQLIXVOK-UHFFFAOYSA-N
MW1096.65 g/mol
LogP17.62
Rot. Bonds6

About 2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene

2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene (PubChem CID 157153259) has the molecular formula C46H24F24O4 and a molecular weight of 1096.65 g/mol. Its IUPAC name is 2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene.

Molecular Properties

Compound Name2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene
PubChem CID157153259
Molecular FormulaC46H24F24O4
Molecular Weight1096.65 g/mol
Exact Mass1096.13
IUPAC Name2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene
SMILESCOc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Oc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H14F12O2.C22H10F12O2/c1-37-19-9-18(12-5-15(23(31,32)33)8-16(6-12)24(34,35)36)20(38-2)10-17(19)11-3-13(21(25,26)27)7-14(4-11)22(28,29)30;23-19(24,25)11-1-9(2-12(5-11)20(26,27)28)15-7-18(36)16(8-17(15)35)10-3-13(21(29,30)31)6-14(4-10)22(32,33)34/h3-10H,1-2H3;1-8,35-36H
InChIKeyALMVRAZQLIXVOK-UHFFFAOYSA-N
XLogP17.62
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.65
LogP ≤ 517.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

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2-(4-Methoxyphenyl)-6-phenylbenzene-1,4-diol
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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene?
The IUPAC name of 2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene (CID 157153259) is 2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene.
What is the SMILES notation for 2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene?
The canonical SMILES for 2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene is COc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Oc1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(O)cc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene?
The InChIKey is ALMVRAZQLIXVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F12O2.C22H10F12O2/c1-37-19-9-18(12-5-15(23(31,32)33)8-16(6-12)24(34,35)36)20(38-2)10-17(19)11-3-13(21(25,26)27)7-14(4-11)22(28,29)30;23-19(24,25)11-1-9(2-12(5-11)20(26,27)28)15-7-18(36)16(8-17(15)35)10-3-13(21(29,30)31)6-14(4-10)22(32,33)34/h3-10H,1-2H3;1-8,35-36H.
What are the key properties of 2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene?
2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene has a molecular weight of 1096.65 g/mol, XLogP of 17.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3,5-bis(trifluoromethyl)phenyl]benzene-1,4-diol;1,4-bis[3,5-bis(trifluoromethyl)phenyl]-2,5-dimethoxybenzene is sourced from PubChem (CID 157153259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).