4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol

C38H38N2O2 — CID 136682860

IUPAC4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol
SMILESC=Cc1ccc(-c2cc(C)c(O)c(/C=N\[C@@H]3CCCC[C@H]3/N=C/c3cc(-c4ccc(C=C)cc4)cc(C)c3O)c2)cc1
InChIInChI=1S/C38H38N2O2/c1-5-27-11-15-29(16-12-27)31-19-25(3)37(41)33(21-31)23-39-35-9-7-8-10-36(35)40-24-34-22-32(20-26(4)38(34)42)30-17-13-28(6-2)14-18-30/h5-6,11-24,35-36,41-42H,1-2,7-10H2,3-4H3/b39-23-,40-24+/t35-,36-/m1/s1
InChIKeyQAXBZVIKQOXSRV-STAQZZLCSA-N
MW554.73 g/mol
LogP9.18
Rot. Bonds8

About 4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol

4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol (PubChem CID 136682860) has the molecular formula C38H38N2O2 and a molecular weight of 554.73 g/mol. Its IUPAC name is 4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol.

Molecular Properties

Compound Name4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol
PubChem CID136682860
Molecular FormulaC38H38N2O2
Molecular Weight554.73 g/mol
Exact Mass554.29
IUPAC Name4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol
SMILESC=Cc1ccc(-c2cc(C)c(O)c(/C=N\[C@@H]3CCCC[C@H]3/N=C/c3cc(-c4ccc(C=C)cc4)cc(C)c3O)c2)cc1
InChIInChI=1S/C38H38N2O2/c1-5-27-11-15-29(16-12-27)31-19-25(3)37(41)33(21-31)23-39-35-9-7-8-10-36(35)40-24-34-22-32(20-26(4)38(34)42)30-17-13-28(6-2)14-18-30/h5-6,11-24,35-36,41-42H,1-2,7-10H2,3-4H3/b39-23-,40-24+/t35-,36-/m1/s1
InChIKeyQAXBZVIKQOXSRV-STAQZZLCSA-N
XLogP9.18
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol?
The IUPAC name of 4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol (CID 136682860) is 4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol.
What is the SMILES notation for 4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol?
The canonical SMILES for 4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol is C=Cc1ccc(-c2cc(C)c(O)c(/C=N\[C@@H]3CCCC[C@H]3/N=C/c3cc(-c4ccc(C=C)cc4)cc(C)c3O)c2)cc1.
What is the InChIKey of 4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol?
The InChIKey is QAXBZVIKQOXSRV-STAQZZLCSA-N. The full InChI is InChI=1S/C38H38N2O2/c1-5-27-11-15-29(16-12-27)31-19-25(3)37(41)33(21-31)23-39-35-9-7-8-10-36(35)40-24-34-22-32(20-26(4)38(34)42)30-17-13-28(6-2)14-18-30/h5-6,11-24,35-36,41-42H,1-2,7-10H2,3-4H3/b39-23-,40-24+/t35-,36-/m1/s1.
What are the key properties of 4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol?
4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol has a molecular weight of 554.73 g/mol, XLogP of 9.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenylphenyl)-2-[[(1R,2R)-2-[[5-(4-ethenylphenyl)-2-hydroxy-3-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-6-methylphenol is sourced from PubChem (CID 136682860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).