1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene

C29H36O2 — CID 123154888

IUPAC1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene
SMILESCCCCc1ccc(OC(OCCC2CCCCC2)c2cccc3ccccc23)cc1
InChIInChI=1S/C29H36O2/c1-2-3-10-24-17-19-26(20-18-24)31-29(30-22-21-23-11-5-4-6-12-23)28-16-9-14-25-13-7-8-15-27(25)28/h7-9,13-20,23,29H,2-6,10-12,21-22H2,1H3
InChIKeyXZNQFVZWFOODEC-UHFFFAOYSA-N
MW416.61 g/mol
LogP8.25
Rot. Bonds10

About 1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene

1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene (PubChem CID 123154888) has the molecular formula C29H36O2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene.

Molecular Properties

Compound Name1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene
PubChem CID123154888
Molecular FormulaC29H36O2
Molecular Weight416.61 g/mol
Exact Mass416.27
IUPAC Name1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene
SMILESCCCCc1ccc(OC(OCCC2CCCCC2)c2cccc3ccccc23)cc1
InChIInChI=1S/C29H36O2/c1-2-3-10-24-17-19-26(20-18-24)31-29(30-22-21-23-11-5-4-6-12-23)28-16-9-14-25-13-7-8-15-27(25)28/h7-9,13-20,23,29H,2-6,10-12,21-22H2,1H3
InChIKeyXZNQFVZWFOODEC-UHFFFAOYSA-N
XLogP8.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.61
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene?
The IUPAC name of 1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene (CID 123154888) is 1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene.
What is the SMILES notation for 1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene?
The canonical SMILES for 1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene is CCCCc1ccc(OC(OCCC2CCCCC2)c2cccc3ccccc23)cc1.
What is the InChIKey of 1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene?
The InChIKey is XZNQFVZWFOODEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O2/c1-2-3-10-24-17-19-26(20-18-24)31-29(30-22-21-23-11-5-4-6-12-23)28-16-9-14-25-13-7-8-15-27(25)28/h7-9,13-20,23,29H,2-6,10-12,21-22H2,1H3.
What are the key properties of 1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene?
1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene has a molecular weight of 416.61 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butylphenoxy)-(2-cyclohexylethoxy)methyl]naphthalene is sourced from PubChem (CID 123154888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).