4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol

C39H42F3N5O4 — CID 90225355

IUPAC4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol
SMILESCc1cc(NN(c2cc(C)c(O)c(C)c2)N(c2cc(C)c(O)c(C)c2)N(Nc2cccc(C(F)(F)F)c2)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C39H42F3N5O4/c1-21-12-31(13-22(2)35(21)48)44-46(33-16-25(5)37(50)26(6)17-33)47(34-18-27(7)38(51)28(8)19-34)45(32-14-23(3)36(49)24(4)15-32)43-30-11-9-10-29(20-30)39(40,41)42/h9-20,43-44,48-51H,1-8H3
InChIKeyLPBAZMNBHJQRLV-UHFFFAOYSA-N
MW701.79 g/mol
LogP9.70
Rot. Bonds9

About 4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol

4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol (PubChem CID 90225355) has the molecular formula C39H42F3N5O4 and a molecular weight of 701.79 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol
PubChem CID90225355
Molecular FormulaC39H42F3N5O4
Molecular Weight701.79 g/mol
Exact Mass701.32
IUPAC Name4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol
SMILESCc1cc(NN(c2cc(C)c(O)c(C)c2)N(c2cc(C)c(O)c(C)c2)N(Nc2cccc(C(F)(F)F)c2)c2cc(C)c(O)c(C)c2)cc(C)c1O
InChIInChI=1S/C39H42F3N5O4/c1-21-12-31(13-22(2)35(21)48)44-46(33-16-25(5)37(50)26(6)17-33)47(34-18-27(7)38(51)28(8)19-34)45(32-14-23(3)36(49)24(4)15-32)43-30-11-9-10-29(20-30)39(40,41)42/h9-20,43-44,48-51H,1-8H3
InChIKeyLPBAZMNBHJQRLV-UHFFFAOYSA-N
XLogP9.70
TPSA114.70 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.79
LogP ≤ 59.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol?
The IUPAC name of 4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol (CID 90225355) is 4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol is Cc1cc(NN(c2cc(C)c(O)c(C)c2)N(c2cc(C)c(O)c(C)c2)N(Nc2cccc(C(F)(F)F)c2)c2cc(C)c(O)c(C)c2)cc(C)c1O.
What is the InChIKey of 4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol?
The InChIKey is LPBAZMNBHJQRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N5O4/c1-21-12-31(13-22(2)35(21)48)44-46(33-16-25(5)37(50)26(6)17-33)47(34-18-27(7)38(51)28(8)19-34)45(32-14-23(3)36(49)24(4)15-32)43-30-11-9-10-29(20-30)39(40,41)42/h9-20,43-44,48-51H,1-8H3.
What are the key properties of 4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol?
4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol has a molecular weight of 701.79 g/mol, XLogP of 9.70, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-3,5-dimethylphenyl)-2-(4-hydroxy-N-(4-hydroxy-3,5-dimethyl-N-[3-(trifluoromethyl)anilino]anilino)-3,5-dimethylanilino)hydrazinyl]-2,6-dimethylphenol is sourced from PubChem (CID 90225355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).