4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C23H23NO3 — CID 90943821

IUPAC4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCCOc1ccc(-n2c(O)c3c(c2O)C2CC3CC2c2ccccc2)cc1
InChIInChI=1S/C23H23NO3/c1-2-27-17-10-8-16(9-11-17)24-22(25)20-15-12-18(14-6-4-3-5-7-14)19(13-15)21(20)23(24)26/h3-11,15,18-19,25-26H,2,12-13H2,1H3
InChIKeyQIFXGUONRMXFFF-UHFFFAOYSA-N
MW361.44 g/mol
LogP5.05
Rot. Bonds4

About 4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 90943821) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID90943821
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCCOc1ccc(-n2c(O)c3c(c2O)C2CC3CC2c2ccccc2)cc1
InChIInChI=1S/C23H23NO3/c1-2-27-17-10-8-16(9-11-17)24-22(25)20-15-12-18(14-6-4-3-5-7-14)19(13-15)21(20)23(24)26/h3-11,15,18-19,25-26H,2,12-13H2,1H3
InChIKeyQIFXGUONRMXFFF-UHFFFAOYSA-N
XLogP5.05
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,7R,8R,10S)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90691785
8-Methyl-4-[4-(trifluoromethoxy)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91120832
3-Methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrole-2,5-diol
CID 91295061
(1R,7R,8R)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91322438
(1R,7R,8S)-8-phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91467982
8-Phenyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91529996
(1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 91538747
4-[[2-[2-[4-(8-Fluoro-4-methyl-2,3-dihydro-1-benzoxepin-5-yl)cycloheptyl]propyl]-3-methylidenecyclopropyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123575962
4-[[2-[[4-(4-Fluorophenoxy)piperidin-1-yl]methyl]cyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123672409
2-(4-Methoxyphenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54189018
4-[5-Methyl-1-[4-(5-phenylpentoxy)phenyl]pyrrol-2-yl]phenol
CID 22387350
4-[5-Methyl-1-[4-[(4-pentylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenol
CID 22387377

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 90943821) is 4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is CCOc1ccc(-n2c(O)c3c(c2O)C2CC3CC2c2ccccc2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is QIFXGUONRMXFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-2-27-17-10-8-16(9-11-17)24-22(25)20-15-12-18(14-6-4-3-5-7-14)19(13-15)21(20)23(24)26/h3-11,15,18-19,25-26H,2,12-13H2,1H3.
What are the key properties of 4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 361.44 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 90943821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).