2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene

C31H22O2 — CID 20724111

IUPAC2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene
SMILESC(#Cc1ccc(-c2ccc3ccccc3c2)cc1)c1ccc(OCOc2ccccc2)cc1
InChIInChI=1S/C31H22O2/c1-2-8-30(9-3-1)32-23-33-31-20-14-25(15-21-31)11-10-24-12-16-27(17-13-24)29-19-18-26-6-4-5-7-28(26)22-29/h1-9,12-22H,23H2
InChIKeyWIYLJTWRMVYWIV-UHFFFAOYSA-N
MW426.52 g/mol
LogP7.32
Rot. Bonds5

About 2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene

2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene (PubChem CID 20724111) has the molecular formula C31H22O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene.

Molecular Properties

Compound Name2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene
PubChem CID20724111
Molecular FormulaC31H22O2
Molecular Weight426.52 g/mol
Exact Mass426.16
IUPAC Name2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene
SMILESC(#Cc1ccc(-c2ccc3ccccc3c2)cc1)c1ccc(OCOc2ccccc2)cc1
InChIInChI=1S/C31H22O2/c1-2-8-30(9-3-1)32-23-33-31-20-14-25(15-21-31)11-10-24-12-16-27(17-13-24)29-19-18-26-6-4-5-7-28(26)22-29/h1-9,12-22H,23H2
InChIKeyWIYLJTWRMVYWIV-UHFFFAOYSA-N
XLogP7.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzo[f]azulene
CID 13065869
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
2-methoxynaphthalene;2-phenylnaphthalene
CID 173269029
3-(6-naphthalen-2-ylnaphthalen-2-yl)-9-phenylchrysene
CID 123868192
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
5-[4-(2-naphthalen-2-ylethynyl)phenyl]benzene-1,3-dicarboxylic acid
CID 139949356
2-naphthalen-2-yl-6-(3-naphthalen-2-yl-5-phenylphenyl)anthracene
CID 143886275
2-(4-naphthalen-2-ylphenyl)-7-[7-(4-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629194
2-(2-phenylethynyl)anthracene
CID 143875510
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
bis(bis[4-(4-naphthalen-2-ylphenyl)phenyl] carbonate);carbonic acid
CID 174756889
2,4-bis(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 153292216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene?
The IUPAC name of 2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene (CID 20724111) is 2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene.
What is the SMILES notation for 2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene?
The canonical SMILES for 2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene is C(#Cc1ccc(-c2ccc3ccccc3c2)cc1)c1ccc(OCOc2ccccc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene?
The InChIKey is WIYLJTWRMVYWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O2/c1-2-8-30(9-3-1)32-23-33-31-20-14-25(15-21-31)11-10-24-12-16-27(17-13-24)29-19-18-26-6-4-5-7-28(26)22-29/h1-9,12-22H,23H2.
What are the key properties of 2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene?
2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene has a molecular weight of 426.52 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(phenoxymethoxy)phenyl]ethynyl]phenyl]naphthalene is sourced from PubChem (CID 20724111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).