2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol

C27H36N2O2 — CID 137030199

IUPAC2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol
SMILESCc1cc(C(C)C)cc(/C=N/C2CCC(/N=C/c3cc(C(C)C)cc(C)c3O)C2)c1O
InChIInChI=1S/C27H36N2O2/c1-16(2)20-9-18(5)26(30)22(11-20)14-28-24-7-8-25(13-24)29-15-23-12-21(17(3)4)10-19(6)27(23)31/h9-12,14-17,24-25,30-31H,7-8,13H2,1-6H3/b28-14+,29-15+
InChIKeyXQOQVGKHXYWAFL-RABJZLPGSA-N
MW420.60 g/mol
LogP6.42
Rot. Bonds6

About 2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol

2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol (PubChem CID 137030199) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol
PubChem CID137030199
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol
SMILESCc1cc(C(C)C)cc(/C=N/C2CCC(/N=C/c3cc(C(C)C)cc(C)c3O)C2)c1O
InChIInChI=1S/C27H36N2O2/c1-16(2)20-9-18(5)26(30)22(11-20)14-28-24-7-8-25(13-24)29-15-23-12-21(17(3)4)10-19(6)27(23)31/h9-12,14-17,24-25,30-31H,7-8,13H2,1-6H3/b28-14+,29-15+
InChIKeyXQOQVGKHXYWAFL-RABJZLPGSA-N
XLogP6.42
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.42
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 2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol?
The IUPAC name of 2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol (CID 137030199) is 2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol.
What is the SMILES notation for 2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol?
The canonical SMILES for 2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol is Cc1cc(C(C)C)cc(/C=N/C2CCC(/N=C/c3cc(C(C)C)cc(C)c3O)C2)c1O.
What is the InChIKey of 2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol?
The InChIKey is XQOQVGKHXYWAFL-RABJZLPGSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-16(2)20-9-18(5)26(30)22(11-20)14-28-24-7-8-25(13-24)29-15-23-12-21(17(3)4)10-19(6)27(23)31/h9-12,14-17,24-25,30-31H,7-8,13H2,1-6H3/b28-14+,29-15+.
What are the key properties of 2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol?
2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol has a molecular weight of 420.60 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-hydroxy-3-methyl-5-propan-2-ylphenyl)methylideneamino]cyclopentyl]iminomethyl]-6-methyl-4-propan-2-ylphenol is sourced from PubChem (CID 137030199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).