5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol

C30H31NO5 — CID 11634473

IUPAC5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol
SMILESOc1ccc2c(c1)OC(c1ccc(OCCN3CCCCCC3)cc1)C1=C2COc2cc(O)ccc21
InChIInChI=1S/C30H31NO5/c32-21-8-12-25-27(17-21)35-19-26-24-11-7-22(33)18-28(24)36-30(29(25)26)20-5-9-23(10-6-20)34-16-15-31-13-3-1-2-4-14-31/h5-12,17-18,30,32-33H,1-4,13-16,19H2
InChIKeyRUBOTKLNTUTKNL-UHFFFAOYSA-N
MW485.58 g/mol
LogP5.79
Rot. Bonds5

About 5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol

5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol (PubChem CID 11634473) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol.

Molecular Properties

Compound Name5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol
PubChem CID11634473
Molecular FormulaC30H31NO5
Molecular Weight485.58 g/mol
Exact Mass485.22
IUPAC Name5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol
SMILESOc1ccc2c(c1)OC(c1ccc(OCCN3CCCCCC3)cc1)C1=C2COc2cc(O)ccc21
InChIInChI=1S/C30H31NO5/c32-21-8-12-25-27(17-21)35-19-26-24-11-7-22(33)18-28(24)36-30(29(25)26)20-5-9-23(10-6-20)34-16-15-31-13-3-1-2-4-14-31/h5-12,17-18,30,32-33H,1-4,13-16,19H2
InChIKeyRUBOTKLNTUTKNL-UHFFFAOYSA-N
XLogP5.79
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol?
The IUPAC name of 5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol (CID 11634473) is 5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol.
What is the SMILES notation for 5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol?
The canonical SMILES for 5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol is Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCCC3)cc1)C1=C2COc2cc(O)ccc21.
What is the InChIKey of 5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol?
The InChIKey is RUBOTKLNTUTKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c32-21-8-12-25-27(17-21)35-19-26-24-11-7-22(33)18-28(24)36-30(29(25)26)20-5-9-23(10-6-20)34-16-15-31-13-3-1-2-4-14-31/h5-12,17-18,30,32-33H,1-4,13-16,19H2.
What are the key properties of 5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol?
5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol has a molecular weight of 485.58 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(azepan-1-yl)ethoxy]phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol is sourced from PubChem (CID 11634473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).