4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol

C39H56N2O — CID 118101921

IUPAC4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol
SMILESC=C(CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(c1ccc(Nc2ccccc2)cc1)C(CC)CCC(C)(C)C
InChIInChI=1S/C39H56N2O/c1-12-32(24-25-37(3,4)5)41(33-22-20-31(21-23-33)40-30-16-14-13-15-17-30)28(2)18-19-29-26-34(38(6,7)8)36(42)35(27-29)39(9,10)11/h13-17,20-23,26-27,32,40,42H,2,12,18-19,24-25H2,1,3-11H3
InChIKeyUZKYYOCEXPPTLQ-UHFFFAOYSA-N
MW568.89 g/mol
LogP11.29
Rot. Bonds11

About 4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol

4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol (PubChem CID 118101921) has the molecular formula C39H56N2O and a molecular weight of 568.89 g/mol. Its IUPAC name is 4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol
PubChem CID118101921
Molecular FormulaC39H56N2O
Molecular Weight568.89 g/mol
Exact Mass568.44
IUPAC Name4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol
SMILESC=C(CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(c1ccc(Nc2ccccc2)cc1)C(CC)CCC(C)(C)C
InChIInChI=1S/C39H56N2O/c1-12-32(24-25-37(3,4)5)41(33-22-20-31(21-23-33)40-30-16-14-13-15-17-30)28(2)18-19-29-26-34(38(6,7)8)36(42)35(27-29)39(9,10)11/h13-17,20-23,26-27,32,40,42H,2,12,18-19,24-25H2,1,3-11H3
InChIKeyUZKYYOCEXPPTLQ-UHFFFAOYSA-N
XLogP11.29
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.89
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol (CID 118101921) is 4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol is C=C(CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)N(c1ccc(Nc2ccccc2)cc1)C(CC)CCC(C)(C)C.
What is the InChIKey of 4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol?
The InChIKey is UZKYYOCEXPPTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N2O/c1-12-32(24-25-37(3,4)5)41(33-22-20-31(21-23-33)40-30-16-14-13-15-17-30)28(2)18-19-29-26-34(38(6,7)8)36(42)35(27-29)39(9,10)11/h13-17,20-23,26-27,32,40,42H,2,12,18-19,24-25H2,1,3-11H3.
What are the key properties of 4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol?
4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol has a molecular weight of 568.89 g/mol, XLogP of 11.29, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-anilino-N-(6,6-dimethylheptan-3-yl)anilino]but-3-enyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 118101921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).