4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C36H38N2O5 — CID 91362748

IUPAC4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)CCOn2c(O)c3c(c2O)C2C=CC3C2)cc1)c1ccccc1
InChIInChI=1S/C36H38N2O5/c1-3-31(24-7-5-4-6-8-24)32(25-11-15-29(39)16-12-25)26-13-17-30(18-14-26)42-21-19-37(2)20-22-43-38-35(40)33-27-9-10-28(23-27)34(33)36(38)41/h4-18,27-28,39-41H,3,19-23H2,1-2H3
InChIKeyYTRBRTZUEYVBTI-UHFFFAOYSA-N
MW578.71 g/mol
LogP6.55
Rot. Bonds12

About 4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91362748) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is 4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91362748
Molecular FormulaC36H38N2O5
Molecular Weight578.71 g/mol
Exact Mass578.28
IUPAC Name4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)CCOn2c(O)c3c(c2O)C2C=CC3C2)cc1)c1ccccc1
InChIInChI=1S/C36H38N2O5/c1-3-31(24-7-5-4-6-8-24)32(25-11-15-29(39)16-12-25)26-13-17-30(18-14-26)42-21-19-37(2)20-22-43-38-35(40)33-27-9-10-28(23-27)34(33)36(38)41/h4-18,27-28,39-41H,3,19-23H2,1-2H3
InChIKeyYTRBRTZUEYVBTI-UHFFFAOYSA-N
XLogP6.55
TPSA87.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91362748) is 4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)CCOn2c(O)c3c(c2O)C2C=CC3C2)cc1)c1ccccc1.
What is the InChIKey of 4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is YTRBRTZUEYVBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-3-31(24-7-5-4-6-8-24)32(25-11-15-29(39)16-12-25)26-13-17-30(18-14-26)42-21-19-37(2)20-22-43-38-35(40)33-27-9-10-28(23-27)34(33)36(38)41/h4-18,27-28,39-41H,3,19-23H2,1-2H3.
What are the key properties of 4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 578.71 g/mol, XLogP of 6.55, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91362748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).