2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene

C31H36O — CID 19912664

IUPAC2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene
SMILESCCCCCOc1ccc2cc(C#Cc3ccc(C4CCC(CC)CC4)cc3)ccc2c1
InChIInChI=1S/C31H36O/c1-3-5-6-21-32-31-20-19-29-22-26(13-18-30(29)23-31)8-7-25-11-16-28(17-12-25)27-14-9-24(4-2)10-15-27/h11-13,16-20,22-24,27H,3-6,9-10,14-15,21H2,1-2H3
InChIKeyYDBSKAXWZPZTKM-UHFFFAOYSA-N
MW424.63 g/mol
LogP8.49
Rot. Bonds7

About 2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene

2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene (PubChem CID 19912664) has the molecular formula C31H36O and a molecular weight of 424.63 g/mol. Its IUPAC name is 2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene.

Molecular Properties

Compound Name2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene
PubChem CID19912664
Molecular FormulaC31H36O
Molecular Weight424.63 g/mol
Exact Mass424.28
IUPAC Name2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene
SMILESCCCCCOc1ccc2cc(C#Cc3ccc(C4CCC(CC)CC4)cc3)ccc2c1
InChIInChI=1S/C31H36O/c1-3-5-6-21-32-31-20-19-29-22-26(13-18-30(29)23-31)8-7-25-11-16-28(17-12-25)27-14-9-24(4-2)10-15-27/h11-13,16-20,22-24,27H,3-6,9-10,14-15,21H2,1-2H3
InChIKeyYDBSKAXWZPZTKM-UHFFFAOYSA-N
XLogP8.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 58.49
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-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912583
5-butoxy-2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]benzonitrile
CID 139762011
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-heptoxy-6-(4-propylcyclohexyl)naphthalene
CID 20500463
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298
2-(4-pentylcyclohexyl)-6-propoxynaphthalene
CID 20500089
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene?
The IUPAC name of 2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene (CID 19912664) is 2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene.
What is the SMILES notation for 2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene?
The canonical SMILES for 2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene is CCCCCOc1ccc2cc(C#Cc3ccc(C4CCC(CC)CC4)cc3)ccc2c1.
What is the InChIKey of 2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene?
The InChIKey is YDBSKAXWZPZTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O/c1-3-5-6-21-32-31-20-19-29-22-26(13-18-30(29)23-31)8-7-25-11-16-28(17-12-25)27-14-9-24(4-2)10-15-27/h11-13,16-20,22-24,27H,3-6,9-10,14-15,21H2,1-2H3.
What are the key properties of 2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene?
2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene has a molecular weight of 424.63 g/mol, XLogP of 8.49, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-6-pentoxynaphthalene is sourced from PubChem (CID 19912664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).