5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol

C28H27NO5 — CID 11518195

IUPAC5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol
SMILESOc1ccc2c(c1)OC(c1ccc(OCCN3CCCC3)cc1)C1=C2COc2cc(O)ccc21
InChIInChI=1S/C28H27NO5/c30-19-6-10-23-25(15-19)33-17-24-22-9-5-20(31)16-26(22)34-28(27(23)24)18-3-7-21(8-4-18)32-14-13-29-11-1-2-12-29/h3-10,15-16,28,30-31H,1-2,11-14,17H2
InChIKeyKZCYDDSBBGYLPQ-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.01
Rot. Bonds5

About 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol

5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol (PubChem CID 11518195) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol.

Molecular Properties

Compound Name5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol
PubChem CID11518195
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol
SMILESOc1ccc2c(c1)OC(c1ccc(OCCN3CCCC3)cc1)C1=C2COc2cc(O)ccc21
InChIInChI=1S/C28H27NO5/c30-19-6-10-23-25(15-19)33-17-24-22-9-5-20(31)16-26(22)34-28(27(23)24)18-3-7-21(8-4-18)32-14-13-29-11-1-2-12-29/h3-10,15-16,28,30-31H,1-2,11-14,17H2
InChIKeyKZCYDDSBBGYLPQ-UHFFFAOYSA-N
XLogP5.01
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.01
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-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol?
The IUPAC name of 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol (CID 11518195) is 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol.
What is the SMILES notation for 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol?
The canonical SMILES for 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol is Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCC3)cc1)C1=C2COc2cc(O)ccc21.
What is the InChIKey of 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol?
The InChIKey is KZCYDDSBBGYLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c30-19-6-10-23-25(15-19)33-17-24-22-9-5-20(31)16-26(22)34-28(27(23)24)18-3-7-21(8-4-18)32-14-13-29-11-1-2-12-29/h3-10,15-16,28,30-31H,1-2,11-14,17H2.
What are the key properties of 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol?
5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol has a molecular weight of 457.53 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,11-dihydrochromeno[4,3-c]chromene-2,8-diol is sourced from PubChem (CID 11518195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).