(4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol

C45H62N4O3 — CID 158064737

IUPAC(4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol
SMILESCCCCCCCCCCCCOc1cc(C(C)C)c(/N=N/c2ccc(C)cc2)cc1C.Cc1cc(/N=N/c2ccc(O)cc2)c(C(C)C)cc1O
InChIInChI=1S/C29H44N2O.C16H18N2O2/c1-6-7-8-9-10-11-12-13-14-15-20-32-29-22-27(23(2)3)28(21-25(29)5)31-30-26-18-16-24(4)17-19-26;1-10(2)14-9-16(20)11(3)8-15(14)18-17-12-4-6-13(19)7-5-12/h16-19,21-23H,6-15,20H2,1-5H3;4-10,19-20H,1-3H3/b31-30+;18-17+
InChIKeyFLBVGCHRIQWAAE-XFJQSNKISA-N
MW707.02 g/mol
LogP15.09
Rot. Bonds18

About (4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol

(4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol (PubChem CID 158064737) has the molecular formula C45H62N4O3 and a molecular weight of 707.02 g/mol. Its IUPAC name is (4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol.

Molecular Properties

Compound Name(4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol
PubChem CID158064737
Molecular FormulaC45H62N4O3
Molecular Weight707.02 g/mol
Exact Mass706.48
IUPAC Name(4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol
SMILESCCCCCCCCCCCCOc1cc(C(C)C)c(/N=N/c2ccc(C)cc2)cc1C.Cc1cc(/N=N/c2ccc(O)cc2)c(C(C)C)cc1O
InChIInChI=1S/C29H44N2O.C16H18N2O2/c1-6-7-8-9-10-11-12-13-14-15-20-32-29-22-27(23(2)3)28(21-25(29)5)31-30-26-18-16-24(4)17-19-26;1-10(2)14-9-16(20)11(3)8-15(14)18-17-12-4-6-13(19)7-5-12/h16-19,21-23H,6-15,20H2,1-5H3;4-10,19-20H,1-3H3/b31-30+;18-17+
InChIKeyFLBVGCHRIQWAAE-XFJQSNKISA-N
XLogP15.09
TPSA99.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.02
LogP ≤ 515.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-octadecoxyphenyl)diazenyl]phenol
CID 136734796
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
4-methyl-2-tetradecoxyphenol
CID 19014152
4-decyl-2-[(4-methylphenyl)diazenyl]phenol
CID 4606730
2-[(4-chlorophenyl)diazenyl]-5-octoxyphenol
CID 136799593
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
[2-methyl-4-[(4-methylphenyl)diazenyl]phenyl] 4-hexadecoxybenzoate
CID 102265288
4-[(4-methylphenyl)diazenyl]phenol
CID 2827322
(1R)-1-(4-methyl-2-nonoxyphenyl)ethanol
CID 78947128
(2,5-dimethoxy-4-propan-2-ylphenyl)-(4-methylphenyl)diazene
CID 59237990
4-nonoxybenzene-1,3-diol
CID 66563301

Frequently Asked Questions

What is the IUPAC name of (4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol?
The IUPAC name of (4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol (CID 158064737) is (4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol.
What is the SMILES notation for (4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol?
The canonical SMILES for (4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol is CCCCCCCCCCCCOc1cc(C(C)C)c(/N=N/c2ccc(C)cc2)cc1C.Cc1cc(/N=N/c2ccc(O)cc2)c(C(C)C)cc1O.
What is the InChIKey of (4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol?
The InChIKey is FLBVGCHRIQWAAE-XFJQSNKISA-N. The full InChI is InChI=1S/C29H44N2O.C16H18N2O2/c1-6-7-8-9-10-11-12-13-14-15-20-32-29-22-27(23(2)3)28(21-25(29)5)31-30-26-18-16-24(4)17-19-26;1-10(2)14-9-16(20)11(3)8-15(14)18-17-12-4-6-13(19)7-5-12/h16-19,21-23H,6-15,20H2,1-5H3;4-10,19-20H,1-3H3/b31-30+;18-17+.
What are the key properties of (4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol?
(4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol has a molecular weight of 707.02 g/mol, XLogP of 15.09, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecoxy-5-methyl-2-propan-2-ylphenyl)-(4-methylphenyl)diazene;4-[(4-hydroxyphenyl)diazenyl]-2-methyl-5-propan-2-ylphenol is sourced from PubChem (CID 158064737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).