2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene

C28H22O2 — CID 86191441

IUPAC2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene
SMILESC#Cc1ccc2c(-c3c(OCC)ccc4cc(C#C)ccc34)c(OCC)ccc2c1
InChIInChI=1S/C28H22O2/c1-5-19-9-13-23-21(17-19)11-15-25(29-7-3)27(23)28-24-14-10-20(6-2)18-22(24)12-16-26(28)30-8-4/h1-2,9-18H,7-8H2,3-4H3
InChIKeyQOOYBKXIJWVVQA-UHFFFAOYSA-N
MW390.48 g/mol
LogP6.42
Rot. Bonds5

About 2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene

2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene (PubChem CID 86191441) has the molecular formula C28H22O2 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene.

Molecular Properties

Compound Name2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene
PubChem CID86191441
Molecular FormulaC28H22O2
Molecular Weight390.48 g/mol
Exact Mass390.16
IUPAC Name2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene
SMILESC#Cc1ccc2c(-c3c(OCC)ccc4cc(C#C)ccc34)c(OCC)ccc2c1
InChIInChI=1S/C28H22O2/c1-5-19-9-13-23-21(17-19)11-15-25(29-7-3)27(23)28-24-14-10-20(6-2)18-22(24)12-16-26(28)30-8-4/h1-2,9-18H,7-8H2,3-4H3
InChIKeyQOOYBKXIJWVVQA-UHFFFAOYSA-N
XLogP6.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene?
The IUPAC name of 2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene (CID 86191441) is 2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene.
What is the SMILES notation for 2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene?
The canonical SMILES for 2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene is C#Cc1ccc2c(-c3c(OCC)ccc4cc(C#C)ccc34)c(OCC)ccc2c1.
What is the InChIKey of 2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene?
The InChIKey is QOOYBKXIJWVVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O2/c1-5-19-9-13-23-21(17-19)11-15-25(29-7-3)27(23)28-24-14-10-20(6-2)18-22(24)12-16-26(28)30-8-4/h1-2,9-18H,7-8H2,3-4H3.
What are the key properties of 2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene?
2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene has a molecular weight of 390.48 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(2-ethoxy-6-ethynylnaphthalen-1-yl)-6-ethynylnaphthalene is sourced from PubChem (CID 86191441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).