3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane

C24H30O2 — CID 58220313

IUPAC3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCc1ccc(-c2ccc(OCC3CCC4OC4C3)cc2)cc1
InChIInChI=1S/C24H30O2/c1-2-3-4-5-18-6-9-20(10-7-18)21-11-13-22(14-12-21)25-17-19-8-15-23-24(16-19)26-23/h6-7,9-14,19,23-24H,2-5,8,15-17H2,1H3
InChIKeyLHPMWLGACHZTFD-UHFFFAOYSA-N
MW350.50 g/mol
LogP6.03
Rot. Bonds8

About 3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane

3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 58220313) has the molecular formula C24H30O2 and a molecular weight of 350.50 g/mol. Its IUPAC name is 3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID58220313
Molecular FormulaC24H30O2
Molecular Weight350.50 g/mol
Exact Mass350.22
IUPAC Name3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCc1ccc(-c2ccc(OCC3CCC4OC4C3)cc2)cc1
InChIInChI=1S/C24H30O2/c1-2-3-4-5-18-6-9-20(10-7-18)21-11-13-22(14-12-21)25-17-19-8-15-23-24(16-19)26-23/h6-7,9-14,19,23-24H,2-5,8,15-17H2,1H3
InChIKeyLHPMWLGACHZTFD-UHFFFAOYSA-N
XLogP6.03
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.50
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-butyl-4-(cyclopropylmethoxy)benzene
CID 70329581
3-[(4-nonylphenoxy)methyl]cyclohexan-1-ol
CID 71121349
1-pentyl-4-[2-[4-[(4-propylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933635
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
3-[[4-[3-(oxiran-2-yl)propoxy]phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 58220390
1-butoxy-4-[4-(4-fluorobutyl)phenyl]benzene
CID 19789101
2-[4-[(4-decylphenoxy)methyl]cyclohexyl]-5-heptylpyrimidine
CID 21288626
5-decyl-2-[4-[(4-pentylphenoxy)methyl]cyclohexyl]pyrimidine
CID 21288797
5-dodecyl-2-[4-[(4-hexylphenoxy)methyl]cyclohexyl]pyrimidine
CID 70402731
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
1-butyl-4-[2-[4-[(4-pentylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933654

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane (CID 58220313) is 3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane is CCCCCc1ccc(-c2ccc(OCC3CCC4OC4C3)cc2)cc1.
What is the InChIKey of 3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is LHPMWLGACHZTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2/c1-2-3-4-5-18-6-9-20(10-7-18)21-11-13-22(14-12-21)25-17-19-8-15-23-24(16-19)26-23/h6-7,9-14,19,23-24H,2-5,8,15-17H2,1H3.
What are the key properties of 3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane?
3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 350.50 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 58220313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).