2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene

C28H32O — CID 19912577

IUPAC2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
SMILESCCCCCCOc1ccc2cc(C#Cc3ccc(CCCC)cc3)ccc2c1
InChIInChI=1S/C28H32O/c1-3-5-7-8-20-29-28-19-18-26-21-25(16-17-27(26)22-28)15-14-24-12-10-23(11-13-24)9-6-4-2/h10-13,16-19,21-22H,3-9,20H2,1-2H3
InChIKeyPFKUCUJPGMIOMS-UHFFFAOYSA-N
MW384.56 g/mol
LogP7.54
Rot. Bonds9

About 2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene

2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene (PubChem CID 19912577) has the molecular formula C28H32O and a molecular weight of 384.56 g/mol. Its IUPAC name is 2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene.

Molecular Properties

Compound Name2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
PubChem CID19912577
Molecular FormulaC28H32O
Molecular Weight384.56 g/mol
Exact Mass384.25
IUPAC Name2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
SMILESCCCCCCOc1ccc2cc(C#Cc3ccc(CCCC)cc3)ccc2c1
InChIInChI=1S/C28H32O/c1-3-5-7-8-20-29-28-19-18-26-21-25(16-17-27(26)22-28)15-14-24-12-10-23(11-13-24)9-6-4-2/h10-13,16-19,21-22H,3-9,20H2,1-2H3
InChIKeyPFKUCUJPGMIOMS-UHFFFAOYSA-N
XLogP7.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 57.54
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-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-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
2-propoxy-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 19912404
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene?
The IUPAC name of 2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene (CID 19912577) is 2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene.
What is the SMILES notation for 2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene?
The canonical SMILES for 2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene is CCCCCCOc1ccc2cc(C#Cc3ccc(CCCC)cc3)ccc2c1.
What is the InChIKey of 2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene?
The InChIKey is PFKUCUJPGMIOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O/c1-3-5-7-8-20-29-28-19-18-26-21-25(16-17-27(26)22-28)15-14-24-12-10-23(11-13-24)9-6-4-2/h10-13,16-19,21-22H,3-9,20H2,1-2H3.
What are the key properties of 2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene?
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene has a molecular weight of 384.56 g/mol, XLogP of 7.54, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene is sourced from PubChem (CID 19912577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).