bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol

C34H43F3O8 — CID 162043519

IUPACbis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol
SMILESCC.CC(C)c1ccc(O)c(O)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1
InChIInChI=1S/C11H13F3.C9H12O2.2C6H6O3.C2H6/c1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-6(2)7-3-4-8(10)9(11)5-7;2*7-4-1-5(8)3-6(9)2-4;1-2/h4-7H,1-3H3;3-6,10-11H,1-2H3;2*1-3,7-9H;1-2H3
InChIKeyYXPCITGFLGOSTQ-UHFFFAOYSA-N
MW636.70 g/mol
LogP8.99
Rot. Bonds2

About bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol

bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol (PubChem CID 162043519) has the molecular formula C34H43F3O8 and a molecular weight of 636.70 g/mol. Its IUPAC name is bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol.

Molecular Properties

Compound Namebis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol
PubChem CID162043519
Molecular FormulaC34H43F3O8
Molecular Weight636.70 g/mol
Exact Mass636.29
IUPAC Namebis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol
SMILESCC.CC(C)c1ccc(O)c(O)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1
InChIInChI=1S/C11H13F3.C9H12O2.2C6H6O3.C2H6/c1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-6(2)7-3-4-8(10)9(11)5-7;2*7-4-1-5(8)3-6(9)2-4;1-2/h4-7H,1-3H3;3-6,10-11H,1-2H3;2*1-3,7-9H;1-2H3
InChIKeyYXPCITGFLGOSTQ-UHFFFAOYSA-N
XLogP8.99
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 58.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol?
The IUPAC name of bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol (CID 162043519) is bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol.
What is the SMILES notation for bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol?
The canonical SMILES for bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol is CC.CC(C)c1ccc(O)c(O)c1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Oc1cc(O)cc(O)c1.Oc1cc(O)cc(O)c1.
What is the InChIKey of bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol?
The InChIKey is YXPCITGFLGOSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C9H12O2.2C6H6O3.C2H6/c1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-6(2)7-3-4-8(10)9(11)5-7;2*7-4-1-5(8)3-6(9)2-4;1-2/h4-7H,1-3H3;3-6,10-11H,1-2H3;2*1-3,7-9H;1-2H3.
What are the key properties of bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol?
bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol has a molecular weight of 636.70 g/mol, XLogP of 8.99, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzene-1,3,5-triol);ethane;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;4-propan-2-ylbenzene-1,2-diol is sourced from PubChem (CID 162043519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).