4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile

C31H22N2O3 — CID 102599615

IUPAC4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OC(COc2cccc3ccccc23)COc2cccc3ccccc23)cc1C#N
InChIInChI=1S/C31H22N2O3/c32-18-24-15-16-26(17-25(24)19-33)36-27(20-34-30-13-5-9-22-7-1-3-11-28(22)30)21-35-31-14-6-10-23-8-2-4-12-29(23)31/h1-17,27H,20-21H2
InChIKeyGHTPHOJGLJHPOZ-UHFFFAOYSA-N
MW470.53 g/mol
LogP6.64
Rot. Bonds8

About 4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile

4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile (PubChem CID 102599615) has the molecular formula C31H22N2O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is 4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile
PubChem CID102599615
Molecular FormulaC31H22N2O3
Molecular Weight470.53 g/mol
Exact Mass470.16
IUPAC Name4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(OC(COc2cccc3ccccc23)COc2cccc3ccccc23)cc1C#N
InChIInChI=1S/C31H22N2O3/c32-18-24-15-16-26(17-25(24)19-33)36-27(20-34-30-13-5-9-22-7-1-3-11-28(22)30)21-35-31-14-6-10-23-8-2-4-12-29(23)31/h1-17,27H,20-21H2
InChIKeyGHTPHOJGLJHPOZ-UHFFFAOYSA-N
XLogP6.64
TPSA75.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile (CID 102599615) is 4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile is N#Cc1ccc(OC(COc2cccc3ccccc23)COc2cccc3ccccc23)cc1C#N.
What is the InChIKey of 4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile?
The InChIKey is GHTPHOJGLJHPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O3/c32-18-24-15-16-26(17-25(24)19-33)36-27(20-34-30-13-5-9-22-7-1-3-11-28(22)30)21-35-31-14-6-10-23-8-2-4-12-29(23)31/h1-17,27H,20-21H2.
What are the key properties of 4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile?
4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile has a molecular weight of 470.53 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dinaphthalen-1-yloxypropan-2-yloxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 102599615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).