2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol

C62H77FN4O3 — CID 160592499

IUPAC2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol
SMILESCC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2cn[nH]c2c1C(C)(C)C
InChIInChI=1S/2C14H16O.2C12H16N2.C10H13FO/c1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;1-14(2,3)13-11-7-5-4-6-10(11)8-9-12(13)15;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-8-5-6-9-7-13-14-11(9)10(8)12(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12/h2*4-9,15H,1-3H3;2*5-7H,1-4H3,(H,13,14);4-6,12H,1-3H3
InChIKeyRDFFFMFSXXELJR-UHFFFAOYSA-N
MW945.32 g/mol
LogP16.85
Rot. Bonds

About 2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol

2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol (PubChem CID 160592499) has the molecular formula C62H77FN4O3 and a molecular weight of 945.32 g/mol. Its IUPAC name is 2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol.

Molecular Properties

Compound Name2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol
PubChem CID160592499
Molecular FormulaC62H77FN4O3
Molecular Weight945.32 g/mol
Exact Mass944.60
IUPAC Name2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol
SMILESCC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2cn[nH]c2c1C(C)(C)C
InChIInChI=1S/2C14H16O.2C12H16N2.C10H13FO/c1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;1-14(2,3)13-11-7-5-4-6-10(11)8-9-12(13)15;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-8-5-6-9-7-13-14-11(9)10(8)12(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12/h2*4-9,15H,1-3H3;2*5-7H,1-4H3,(H,13,14);4-6,12H,1-3H3
InChIKeyRDFFFMFSXXELJR-UHFFFAOYSA-N
XLogP16.85
TPSA118.05 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.32
LogP ≤ 516.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-amino-5-[(3,5-difluorophenyl)methyl]-4-trityl-1H-indazol-6-yl]-4-methylphenol
CID 121418121
4-[3-[amino-[6-(3,5-difluorophenyl)indazol-1-yl]amino]-1H-indazol-6-yl]phenol
CID 136386007
5-ethyl-2-fluoro-4-(1H-indazol-6-yl)phenol
CID 141354845
5-ethyl-2-fluoro-4-(4-fluoro-1H-indazol-6-yl)phenol
CID 151398288
1-tert-butyl-2-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol;1-tert-butyl-2-(trifluoromethyl)benzene;methane
CID 158020046
2-fluoro-4-[5-[(4-methyl-1H-indazol-5-yl)methyl]-1H-pyrazol-3-yl]phenol
CID 159407069
1-tert-butyl-2-fluorobenzene;7-tert-butyl-6-fluoro-1H-indazole;2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;4-tert-butylnaphthalen-2-ol;1-tert-butyl-2-(trifluoromethyl)benzene
CID 159542368
2-(3,5-difluorophenyl)-N'-hydroxy-3-(1H-indazol-6-yl)-5-propylbenzenecarboximidamide;N'-hydroxy-3-(1H-indazol-5-yl)-2-(2-methoxy-5-methylphenyl)-5-(trifluoromethyl)benzenecarboximidamide
CID 160422917
3-(1H-indazol-5-yl)-2-naphthalen-1-yl-5-(trifluoromethyl)benzene-1,4-diol
CID 175377323
3-[4-(2-phenylcyclopropyl)-1H-indazol-6-yl]phenol
CID 123722966
4-[1-(7-tert-butyl-6-methyl-1H-indazol-5-yl)-2-methylpropan-2-yl]naphthalen-2-ol
CID 134386247
4-[4-(2-phenylcyclopropyl)-1H-indazol-6-yl]phenol
CID 137069111

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol?
The IUPAC name of 2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol (CID 160592499) is 2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol.
What is the SMILES notation for 2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol?
The canonical SMILES for 2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol is CC(C)(C)c1c(O)ccc2ccccc12.CC(C)(C)c1c(O)cccc1F.CC(C)(C)c1cc(O)cc2ccccc12.Cc1ccc2[nH]ncc2c1C(C)(C)C.Cc1ccc2cn[nH]c2c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol?
The InChIKey is RDFFFMFSXXELJR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H16O.2C12H16N2.C10H13FO/c1-14(2,3)13-9-11(15)8-10-6-4-5-7-12(10)13;1-14(2,3)13-11-7-5-4-6-10(11)8-9-12(13)15;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-8-5-6-9-7-13-14-11(9)10(8)12(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12/h2*4-9,15H,1-3H3;2*5-7H,1-4H3,(H,13,14);4-6,12H,1-3H3.
What are the key properties of 2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol?
2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol has a molecular weight of 945.32 g/mol, XLogP of 16.85, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-fluorophenol;4-tert-butyl-5-methyl-1H-indazole;7-tert-butyl-6-methyl-1H-indazole;1-tert-butylnaphthalen-2-ol;4-tert-butylnaphthalen-2-ol is sourced from PubChem (CID 160592499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).