2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol

C33H42Cl2N2O2 — CID 137066132

IUPAC2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol
SMILESCC(C)CCC(C)(C)c1cc(/C=N/c2ccccc2N(C)Cc2cc(Cl)cc(Cl)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H42Cl2N2O2/c1-21(2)13-14-33(6,7)24-15-22(30(38)26(17-24)32(3,4)5)19-36-28-11-9-10-12-29(28)37(8)20-23-16-25(34)18-27(35)31(23)39/h9-12,15-19,21,38-39H,13-14,20H2,1-8H3/b36-19+
InChIKeyXVPHCZZWKQGKKW-ODNPBWNPSA-N
MW569.62 g/mol
LogP9.80
Rot. Bonds9

About 2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol

2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol (PubChem CID 137066132) has the molecular formula C33H42Cl2N2O2 and a molecular weight of 569.62 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol
PubChem CID137066132
Molecular FormulaC33H42Cl2N2O2
Molecular Weight569.62 g/mol
Exact Mass568.26
IUPAC Name2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol
SMILESCC(C)CCC(C)(C)c1cc(/C=N/c2ccccc2N(C)Cc2cc(Cl)cc(Cl)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H42Cl2N2O2/c1-21(2)13-14-33(6,7)24-15-22(30(38)26(17-24)32(3,4)5)19-36-28-11-9-10-12-29(28)37(8)20-23-16-25(34)18-27(35)31(23)39/h9-12,15-19,21,38-39H,13-14,20H2,1-8H3/b36-19+
InChIKeyXVPHCZZWKQGKKW-ODNPBWNPSA-N
XLogP9.80
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol?
The IUPAC name of 2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol (CID 137066132) is 2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol.
What is the SMILES notation for 2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol?
The canonical SMILES for 2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol is CC(C)CCC(C)(C)c1cc(/C=N/c2ccccc2N(C)Cc2cc(Cl)cc(Cl)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol?
The InChIKey is XVPHCZZWKQGKKW-ODNPBWNPSA-N. The full InChI is InChI=1S/C33H42Cl2N2O2/c1-21(2)13-14-33(6,7)24-15-22(30(38)26(17-24)32(3,4)5)19-36-28-11-9-10-12-29(28)37(8)20-23-16-25(34)18-27(35)31(23)39/h9-12,15-19,21,38-39H,13-14,20H2,1-8H3/b36-19+.
What are the key properties of 2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol?
2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol has a molecular weight of 569.62 g/mol, XLogP of 9.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]-4-(2,5-dimethylhexan-2-yl)phenol is sourced from PubChem (CID 137066132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).