4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C23H21NO3 — CID 90706373

IUPAC4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCc1ccc(COc2ccccc2-n2c(O)c3c(c2O)C2C=CC3C2)cc1
InChIInChI=1S/C23H21NO3/c1-14-6-8-15(9-7-14)13-27-19-5-3-2-4-18(19)24-22(25)20-16-10-11-17(12-16)21(20)23(24)26/h2-11,16-17,25-26H,12-13H2,1H3
InChIKeyKHKANYNGKRLFFA-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.92
Rot. Bonds4

About 4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90706373) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90706373
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Name4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCc1ccc(COc2ccccc2-n2c(O)c3c(c2O)C2C=CC3C2)cc1
InChIInChI=1S/C23H21NO3/c1-14-6-8-15(9-7-14)13-27-19-5-3-2-4-18(19)24-22(25)20-16-10-11-17(12-16)21(20)23(24)26/h2-11,16-17,25-26H,12-13H2,1H3
InChIKeyKHKANYNGKRLFFA-UHFFFAOYSA-N
XLogP4.92
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90706373) is 4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Cc1ccc(COc2ccccc2-n2c(O)c3c(c2O)C2C=CC3C2)cc1.
What is the InChIKey of 4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is KHKANYNGKRLFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-14-6-8-15(9-7-14)13-27-19-5-3-2-4-18(19)24-22(25)20-16-10-11-17(12-16)21(20)23(24)26/h2-11,16-17,25-26H,12-13H2,1H3.
What are the key properties of 4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 359.43 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90706373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).