[4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate

C32H33NO3 — CID 98115639

IUPAC[4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(/C=N/c3cc(C45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)ccc3C)cc2)cc1
InChIInChI=1S/C32H33NO3/c1-21-3-10-28(31-15-24-13-25(16-31)18-32(35,17-24)20-31)14-30(21)33-19-23-4-6-26(7-5-23)27-8-11-29(12-9-27)36-22(2)34/h3-12,14,19,24-25,35H,13,15-18,20H2,1-2H3/b33-19+/t24-,25-,31?,32?/m1/s1
InChIKeyMGXSRWOTYALFRR-OCNPPMRMSA-N
MW479.62 g/mol
LogP6.92
Rot. Bonds5

About [4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate

[4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate (PubChem CID 98115639) has the molecular formula C32H33NO3 and a molecular weight of 479.62 g/mol. Its IUPAC name is [4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate
PubChem CID98115639
Molecular FormulaC32H33NO3
Molecular Weight479.62 g/mol
Exact Mass479.25
IUPAC Name[4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(/C=N/c3cc(C45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)ccc3C)cc2)cc1
InChIInChI=1S/C32H33NO3/c1-21-3-10-28(31-15-24-13-25(16-31)18-32(35,17-24)20-31)14-30(21)33-19-23-4-6-26(7-5-23)27-8-11-29(12-9-27)36-22(2)34/h3-12,14,19,24-25,35H,13,15-18,20H2,1-2H3/b33-19+/t24-,25-,31?,32?/m1/s1
InChIKeyMGXSRWOTYALFRR-OCNPPMRMSA-N
XLogP6.92
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate?
The IUPAC name of [4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate (CID 98115639) is [4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate.
What is the SMILES notation for [4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate?
The canonical SMILES for [4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(/C=N/c3cc(C45C[C@H]6C[C@@H](CC(O)(C6)C4)C5)ccc3C)cc2)cc1.
What is the InChIKey of [4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate?
The InChIKey is MGXSRWOTYALFRR-OCNPPMRMSA-N. The full InChI is InChI=1S/C32H33NO3/c1-21-3-10-28(31-15-24-13-25(16-31)18-32(35,17-24)20-31)14-30(21)33-19-23-4-6-26(7-5-23)27-8-11-29(12-9-27)36-22(2)34/h3-12,14,19,24-25,35H,13,15-18,20H2,1-2H3/b33-19+/t24-,25-,31?,32?/m1/s1.
What are the key properties of [4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate?
[4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate has a molecular weight of 479.62 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[5-[(5R,7R)-3-hydroxy-1-adamantyl]-2-methylphenyl]iminomethyl]phenyl]phenyl] acetate is sourced from PubChem (CID 98115639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).