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

C40H46N2O7 — CID 90908599

IUPAC4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCOn2c(O)c3c(c2O)C2C=CC3C2)cc1)c1ccccc1
InChIInChI=1S/C40H46N2O7/c1-3-35(28-7-5-4-6-8-28)36(29-11-15-33(43)16-12-29)30-13-17-34(18-14-30)48-22-20-41(2)19-21-46-23-24-47-25-26-49-42-39(44)37-31-9-10-32(27-31)38(37)40(42)45/h4-18,31-32,43-45H,3,19-27H2,1-2H3
InChIKeySXWZYISDECVVCF-UHFFFAOYSA-N
MW666.82 g/mol
LogP6.59
Rot. Bonds18

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

4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90908599) has the molecular formula C40H46N2O7 and a molecular weight of 666.82 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90908599
Molecular FormulaC40H46N2O7
Molecular Weight666.82 g/mol
Exact Mass666.33
IUPAC Name4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)CCOCCOCCOn2c(O)c3c(c2O)C2C=CC3C2)cc1)c1ccccc1
InChIInChI=1S/C40H46N2O7/c1-3-35(28-7-5-4-6-8-28)36(29-11-15-33(43)16-12-29)30-13-17-34(18-14-30)48-22-20-41(2)19-21-46-23-24-47-25-26-49-42-39(44)37-31-9-10-32(27-31)38(37)40(42)45/h4-18,31-32,43-45H,3,19-27H2,1-2H3
InChIKeySXWZYISDECVVCF-UHFFFAOYSA-N
XLogP6.59
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90908599) is 4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]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-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]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)CCOCCOCCOn2c(O)c3c(c2O)C2C=CC3C2)cc1)c1ccccc1.
What is the InChIKey of 4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is SXWZYISDECVVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N2O7/c1-3-35(28-7-5-4-6-8-28)36(29-11-15-33(43)16-12-29)30-13-17-34(18-14-30)48-22-20-41(2)19-21-46-23-24-47-25-26-49-42-39(44)37-31-9-10-32(27-31)38(37)40(42)45/h4-18,31-32,43-45H,3,19-27H2,1-2H3.
What are the key properties of 4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 666.82 g/mol, XLogP of 6.59, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[4-[1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]ethoxy]ethoxy]ethoxy]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90908599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).