2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol

C27H36I2N2O2 — CID 136672856

IUPAC2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/CC2CCCN2Cc2cc(I)cc(I)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36I2N2O2/c1-26(2,3)19-10-17(24(32)22(12-19)27(4,5)6)14-30-15-21-8-7-9-31(21)16-18-11-20(28)13-23(29)25(18)33/h10-14,21,32-33H,7-9,15-16H2,1-6H3/b30-14+
InChIKeyYPLHTNXYSIEYSC-AMVVHIIESA-N
MW674.41 g/mol
LogP6.99
Rot. Bonds5

About 2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol

2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol (PubChem CID 136672856) has the molecular formula C27H36I2N2O2 and a molecular weight of 674.41 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol
PubChem CID136672856
Molecular FormulaC27H36I2N2O2
Molecular Weight674.41 g/mol
Exact Mass674.09
IUPAC Name2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol
SMILESCC(C)(C)c1cc(/C=N/CC2CCCN2Cc2cc(I)cc(I)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36I2N2O2/c1-26(2,3)19-10-17(24(32)22(12-19)27(4,5)6)14-30-15-21-8-7-9-31(21)16-18-11-20(28)13-23(29)25(18)33/h10-14,21,32-33H,7-9,15-16H2,1-6H3/b30-14+
InChIKeyYPLHTNXYSIEYSC-AMVVHIIESA-N
XLogP6.99
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.41
LogP ≤ 56.99
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol (CID 136672856) is 2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol is CC(C)(C)c1cc(/C=N/CC2CCCN2Cc2cc(I)cc(I)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol?
The InChIKey is YPLHTNXYSIEYSC-AMVVHIIESA-N. The full InChI is InChI=1S/C27H36I2N2O2/c1-26(2,3)19-10-17(24(32)22(12-19)27(4,5)6)14-30-15-21-8-7-9-31(21)16-18-11-20(28)13-23(29)25(18)33/h10-14,21,32-33H,7-9,15-16H2,1-6H3/b30-14+.
What are the key properties of 2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol?
2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol has a molecular weight of 674.41 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[1-[(2-hydroxy-3,5-diiodophenyl)methyl]pyrrolidin-2-yl]methyliminomethyl]phenol is sourced from PubChem (CID 136672856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).