2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene

C28H20O2 — CID 170459634

IUPAC2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCOc1cc(C#Cc2cccc(C#Cc3ccc4ccccc4c3)c2)cc(OC)c1
InChIInChI=1S/C28H20O2/c1-29-27-18-24(19-28(20-27)30-2)13-12-22-7-5-6-21(16-22)10-11-23-14-15-25-8-3-4-9-26(25)17-23/h3-9,14-20H,1-2H3
InChIKeyOABBKXSFTOXTEG-UHFFFAOYSA-N
MW388.47 g/mol
LogP5.66
Rot. Bonds2

About 2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene

2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 170459634) has the molecular formula C28H20O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
PubChem CID170459634
Molecular FormulaC28H20O2
Molecular Weight388.47 g/mol
Exact Mass388.15
IUPAC Name2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
SMILESCOc1cc(C#Cc2cccc(C#Cc3ccc4ccccc4c3)c2)cc(OC)c1
InChIInChI=1S/C28H20O2/c1-29-27-18-24(19-28(20-27)30-2)13-12-22-7-5-6-21(16-22)10-11-23-14-15-25-8-3-4-9-26(25)17-23/h3-9,14-20H,1-2H3
InChIKeyOABBKXSFTOXTEG-UHFFFAOYSA-N
XLogP5.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,7-bis[2-(3-methoxyphenyl)ethynyl]naphthalene
CID 171920371
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
2-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(3-methoxyphenyl)ethynyl]pyridine
CID 171920267
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
methyl 4-[2-[3-(2-naphthalen-2-ylethynyl)phenyl]ethynyl]benzoate
CID 170459635
1,3-dimethoxy-5-[2-(4-methylphenyl)ethynyl]benzene
CID 146003189
2-(2-phenylethynyl)anthracene
CID 143875510
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
2,7-bis[2-(3,4,5-trimethoxyphenyl)ethynyl]naphthalene
CID 171920382

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene (CID 170459634) is 2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is COc1cc(C#Cc2cccc(C#Cc3ccc4ccccc4c3)c2)cc(OC)c1.
What is the InChIKey of 2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
The InChIKey is OABBKXSFTOXTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O2/c1-29-27-18-24(19-28(20-27)30-2)13-12-22-7-5-6-21(16-22)10-11-23-14-15-25-8-3-4-9-26(25)17-23/h3-9,14-20H,1-2H3.
What are the key properties of 2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene?
2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 388.47 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 170459634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).