2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene

C30H28O — CID 19912406

IUPAC2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene
SMILESCCCCCc1ccc2cc(C#Cc3ccc(-c4ccc(OC)cc4)cc3)ccc2c1
InChIInChI=1S/C30H28O/c1-3-4-5-6-24-11-15-29-22-25(12-16-28(29)21-24)8-7-23-9-13-26(14-10-23)27-17-19-30(31-2)20-18-27/h9-22H,3-6H2,1-2H3
InChIKeyFNTXHZMQHLVZHH-UHFFFAOYSA-N
MW404.55 g/mol
LogP7.65
Rot. Bonds6

About 2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene

2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene (PubChem CID 19912406) has the molecular formula C30H28O and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene
PubChem CID19912406
Molecular FormulaC30H28O
Molecular Weight404.55 g/mol
Exact Mass404.21
IUPAC Name2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene
SMILESCCCCCc1ccc2cc(C#Cc3ccc(-c4ccc(OC)cc4)cc3)ccc2c1
InChIInChI=1S/C30H28O/c1-3-4-5-6-24-11-15-29-22-25(12-16-28(29)21-24)8-7-23-9-13-26(14-10-23)27-17-19-30(31-2)20-18-27/h9-22H,3-6H2,1-2H3
InChIKeyFNTXHZMQHLVZHH-UHFFFAOYSA-N
XLogP7.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 613607
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422
2-ethyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912588
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598
2-butyl-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 19912364
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-pentyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883457
2-hexyl-7-[2-[4-(trifluoromethoxy)phenyl]ethynyl]phenanthrene
CID 139883977

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene (CID 19912406) is 2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene is CCCCCc1ccc2cc(C#Cc3ccc(-c4ccc(OC)cc4)cc3)ccc2c1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene?
The InChIKey is FNTXHZMQHLVZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O/c1-3-4-5-6-24-11-15-29-22-25(12-16-28(29)21-24)8-7-23-9-13-26(14-10-23)27-17-19-30(31-2)20-18-27/h9-22H,3-6H2,1-2H3.
What are the key properties of 2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene?
2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene has a molecular weight of 404.55 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene is sourced from PubChem (CID 19912406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).