2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene

C26H28O2 — CID 19912629

IUPAC2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
SMILESCCCCCCCOc1ccc2cc(C#Cc3ccc(OC)cc3)ccc2c1
InChIInChI=1S/C26H28O2/c1-3-4-5-6-7-18-28-26-17-14-23-19-22(10-13-24(23)20-26)9-8-21-11-15-25(27-2)16-12-21/h10-17,19-20H,3-7,18H2,1-2H3
InChIKeyLYYDBGVBUUHKOG-UHFFFAOYSA-N
MW372.51 g/mol
LogP6.60
Rot. Bonds8

About 2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene

2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene (PubChem CID 19912629) has the molecular formula C26H28O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
PubChem CID19912629
Molecular FormulaC26H28O2
Molecular Weight372.51 g/mol
Exact Mass372.21
IUPAC Name2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
SMILESCCCCCCCOc1ccc2cc(C#Cc3ccc(OC)cc3)ccc2c1
InChIInChI=1S/C26H28O2/c1-3-4-5-6-7-18-28-26-17-14-23-19-22(10-13-24(23)20-26)9-8-21-11-15-25(27-2)16-12-21/h10-17,19-20H,3-7,18H2,1-2H3
InChIKeyLYYDBGVBUUHKOG-UHFFFAOYSA-N
XLogP6.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-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-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
CID 19912577
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-methoxy-4-tetradecoxybenzene
CID 91712423
2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene
CID 63419004
2-[2-[2,5-dibutoxy-4-[2-[2,5-dibutoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-6-methoxynaphthalene
CID 102449941

Frequently Asked Questions

What is the IUPAC name of 2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene?
The IUPAC name of 2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene (CID 19912629) is 2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene is CCCCCCCOc1ccc2cc(C#Cc3ccc(OC)cc3)ccc2c1.
What is the InChIKey of 2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene?
The InChIKey is LYYDBGVBUUHKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O2/c1-3-4-5-6-7-18-28-26-17-14-23-19-22(10-13-24(23)20-26)9-8-21-11-15-25(27-2)16-12-21/h10-17,19-20H,3-7,18H2,1-2H3.
What are the key properties of 2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene?
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene has a molecular weight of 372.51 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene is sourced from PubChem (CID 19912629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).