2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene

C33H40O — CID 19912583

IUPAC2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCC1CCC(c2ccc(C#Cc3ccc4cc(OCC)ccc4c3)cc2)CC1
InChIInChI=1S/C33H40O/c1-3-5-6-7-8-9-26-12-17-29(18-13-26)30-19-14-27(15-20-30)10-11-28-16-21-32-25-33(34-4-2)23-22-31(32)24-28/h14-16,19-26,29H,3-9,12-13,17-18H2,1-2H3
InChIKeyOFAZLDSHXJVFEM-UHFFFAOYSA-N
MW452.68 g/mol
LogP9.27
Rot. Bonds9

About 2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene

2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene (PubChem CID 19912583) has the molecular formula C33H40O and a molecular weight of 452.68 g/mol. Its IUPAC name is 2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
PubChem CID19912583
Molecular FormulaC33H40O
Molecular Weight452.68 g/mol
Exact Mass452.31
IUPAC Name2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
SMILESCCCCCCCC1CCC(c2ccc(C#Cc3ccc4cc(OCC)ccc4c3)cc2)CC1
InChIInChI=1S/C33H40O/c1-3-5-6-7-8-9-26-12-17-29(18-13-26)30-19-14-27(15-20-30)10-11-28-16-21-32-25-33(34-4-2)23-22-31(32)24-28/h14-16,19-26,29H,3-9,12-13,17-18H2,1-2H3
InChIKeyOFAZLDSHXJVFEM-UHFFFAOYSA-N
XLogP9.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 59.27
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

1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene
CID 19912664
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 19912291
1-ethoxy-4-[4-(4-undecylcyclohexyl)phenyl]benzene
CID 20539346
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
1-(4-butylcyclohexyl)-4-ethoxybenzene
CID 3019938
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912488
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene?
The IUPAC name of 2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene (CID 19912583) is 2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene is CCCCCCCC1CCC(c2ccc(C#Cc3ccc4cc(OCC)ccc4c3)cc2)CC1.
What is the InChIKey of 2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene?
The InChIKey is OFAZLDSHXJVFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O/c1-3-5-6-7-8-9-26-12-17-29(18-13-26)30-19-14-27(15-20-30)10-11-28-16-21-32-25-33(34-4-2)23-22-31(32)24-28/h14-16,19-26,29H,3-9,12-13,17-18H2,1-2H3.
What are the key properties of 2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene?
2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene has a molecular weight of 452.68 g/mol, XLogP of 9.27, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene is sourced from PubChem (CID 19912583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).