4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol

C90H127Cl2F3O9 — CID 158813166

IUPAC4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol
SMILESCC(C)(C)c1ccc(Cl)c(Cl)c1.CC(C)(C)c1ccc(O)cc1O.CC(C)(C)c1ccccc1O.COc1c(C)cccc1C(C)(C)C.COc1cc(C(C)(C)C)cc(C)c1O.COc1cc(C)cc(C(C)(C)C)c1.COc1ccc(OC)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3.2C12H18O2.2C12H18O.C10H12Cl2.C10H14O2.C10H14O/c1-8-5-9(11(2,3)4)7-10(6-8)12(13,14)15;1-8-6-9(12(2,3)4)7-10(14-5)11(8)13;1-12(2,3)10-8-9(13-4)6-7-11(10)14-5;1-9-6-10(12(2,3)4)8-11(7-9)13-5;1-9-7-6-8-10(11(9)13-5)12(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-6-4-5-7-9(8)11/h5-7H,1-4H3;6-7,13H,1-5H3;6-8H,1-5H3;2*6-8H,1-5H3;4-6H,1-3H3;4-6,11-12H,1-3H3;4-7,11H,1-3H3
InChIKeyIUYBDVAAUFLHLE-UHFFFAOYSA-N
MW1480.90 g/mol
LogP26.30
Rot. Bonds5

About 4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol

4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol (PubChem CID 158813166) has the molecular formula C90H127Cl2F3O9 and a molecular weight of 1480.90 g/mol. Its IUPAC name is 4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol.

Molecular Properties

Compound Name4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol
PubChem CID158813166
Molecular FormulaC90H127Cl2F3O9
Molecular Weight1480.90 g/mol
Exact Mass1478.88
IUPAC Name4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol
SMILESCC(C)(C)c1ccc(Cl)c(Cl)c1.CC(C)(C)c1ccc(O)cc1O.CC(C)(C)c1ccccc1O.COc1c(C)cccc1C(C)(C)C.COc1cc(C(C)(C)C)cc(C)c1O.COc1cc(C)cc(C(C)(C)C)c1.COc1ccc(OC)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3.2C12H18O2.2C12H18O.C10H12Cl2.C10H14O2.C10H14O/c1-8-5-9(11(2,3)4)7-10(6-8)12(13,14)15;1-8-6-9(12(2,3)4)7-10(14-5)11(8)13;1-12(2,3)10-8-9(13-4)6-7-11(10)14-5;1-9-6-10(12(2,3)4)8-11(7-9)13-5;1-9-7-6-8-10(11(9)13-5)12(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-6-4-5-7-9(8)11/h5-7H,1-4H3;6-7,13H,1-5H3;6-8H,1-5H3;2*6-8H,1-5H3;4-6H,1-3H3;4-6,11-12H,1-3H3;4-7,11H,1-3H3
InChIKeyIUYBDVAAUFLHLE-UHFFFAOYSA-N
XLogP26.30
TPSA127.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001480.90
LogP ≤ 526.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol?
The IUPAC name of 4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol (CID 158813166) is 4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol.
What is the SMILES notation for 4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol?
The canonical SMILES for 4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol is CC(C)(C)c1ccc(Cl)c(Cl)c1.CC(C)(C)c1ccc(O)cc1O.CC(C)(C)c1ccccc1O.COc1c(C)cccc1C(C)(C)C.COc1cc(C(C)(C)C)cc(C)c1O.COc1cc(C)cc(C(C)(C)C)c1.COc1ccc(OC)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of 4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol?
The InChIKey is IUYBDVAAUFLHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3.2C12H18O2.2C12H18O.C10H12Cl2.C10H14O2.C10H14O/c1-8-5-9(11(2,3)4)7-10(6-8)12(13,14)15;1-8-6-9(12(2,3)4)7-10(14-5)11(8)13;1-12(2,3)10-8-9(13-4)6-7-11(10)14-5;1-9-6-10(12(2,3)4)8-11(7-9)13-5;1-9-7-6-8-10(11(9)13-5)12(2,3)4;1-10(2,3)7-4-5-8(11)9(12)6-7;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-6-4-5-7-9(8)11/h5-7H,1-4H3;6-7,13H,1-5H3;6-8H,1-5H3;2*6-8H,1-5H3;4-6H,1-3H3;4-6,11-12H,1-3H3;4-7,11H,1-3H3.
What are the key properties of 4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol?
4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol has a molecular weight of 1480.90 g/mol, XLogP of 26.30, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylbenzene-1,3-diol;4-tert-butyl-1,2-dichlorobenzene;2-tert-butyl-1,4-dimethoxybenzene;1-tert-butyl-2-methoxy-3-methylbenzene;1-tert-butyl-3-methoxy-5-methylbenzene;4-tert-butyl-2-methoxy-6-methylphenol;1-tert-butyl-3-methyl-5-(trifluoromethyl)benzene;2-tert-butylphenol is sourced from PubChem (CID 158813166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).