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

C26H27NO3 — CID 90793572

IUPAC4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCCCc1ccc(COc2ccc(-n3c(O)c4c(c3O)C3C=CC4C3)cc2)cc1
InChIInChI=1S/C26H27NO3/c1-2-3-4-17-5-7-18(8-6-17)16-30-22-13-11-21(12-14-22)27-25(28)23-19-9-10-20(15-19)24(23)26(27)29/h5-14,19-20,28-29H,2-4,15-16H2,1H3
InChIKeySHTSPKNIMXVWOH-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.95
Rot. Bonds7

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

4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90793572) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90793572
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCCCc1ccc(COc2ccc(-n3c(O)c4c(c3O)C3C=CC4C3)cc2)cc1
InChIInChI=1S/C26H27NO3/c1-2-3-4-17-5-7-18(8-6-17)16-30-22-13-11-21(12-14-22)27-25(28)23-19-9-10-20(15-19)24(23)26(27)29/h5-14,19-20,28-29H,2-4,15-16H2,1H3
InChIKeySHTSPKNIMXVWOH-UHFFFAOYSA-N
XLogP5.95
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.95
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-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90793572) is 4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is CCCCc1ccc(COc2ccc(-n3c(O)c4c(c3O)C3C=CC4C3)cc2)cc1.
What is the InChIKey of 4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is SHTSPKNIMXVWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-2-3-4-17-5-7-18(8-6-17)16-30-22-13-11-21(12-14-22)27-25(28)23-19-9-10-20(15-19)24(23)26(27)29/h5-14,19-20,28-29H,2-4,15-16H2,1H3.
What are the key properties of 4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 401.51 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-butylphenyl)methoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90793572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).