5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran

C26H38O3 — CID 86051244

IUPAC5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran
SMILESCCCCCc1ccc2oc(C3OCC(C4CCC(CCC)CC4)CO3)cc2c1
InChIInChI=1S/C26H38O3/c1-3-5-6-8-20-11-14-24-22(15-20)16-25(29-24)26-27-17-23(18-28-26)21-12-9-19(7-4-2)10-13-21/h11,14-16,19,21,23,26H,3-10,12-13,17-18H2,1-2H3
InChIKeyPZVNROZQGVUSLK-UHFFFAOYSA-N
MW398.59 g/mol
LogP7.43
Rot. Bonds8

About 5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran

5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran (PubChem CID 86051244) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is 5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran.

Molecular Properties

Compound Name5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran
PubChem CID86051244
Molecular FormulaC26H38O3
Molecular Weight398.59 g/mol
Exact Mass398.28
IUPAC Name5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran
SMILESCCCCCc1ccc2oc(C3OCC(C4CCC(CCC)CC4)CO3)cc2c1
InChIInChI=1S/C26H38O3/c1-3-5-6-8-20-11-14-24-22(15-20)16-25(29-24)26-27-17-23(18-28-26)21-12-9-19(7-4-2)10-13-21/h11,14-16,19,21,23,26H,3-10,12-13,17-18H2,1-2H3
InChIKeyPZVNROZQGVUSLK-UHFFFAOYSA-N
XLogP7.43
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran with MolForge

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Related Compounds

5-(4-propylcyclohexyl)-2-[4-(4-propylphenyl)phenyl]-1,3-dioxane
CID 70408940
1-fluoro-2-pentyl-6-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139861477
1,2-difluoro-7-pentyl-3-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139863451
1-pentyl-4-[1-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 173303525
2-(3,4-difluorophenyl)-5-(4-heptylcyclohexyl)-1,3-dioxane
CID 19738712
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-6-pentylnaphthalene
CID 139861709
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
5-[4-(4-octylphenyl)phenyl]-3-[4-(4-propylcyclohexyl)cyclohexyl]-1,2,4-oxadiazole
CID 3100644
2-octyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912488
2-[(E)-pent-3-enyl]-6-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139861118
2-(4-ethylphenyl)-5-(4-pentylcyclohexyl)oxane
CID 58620441

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran?
The IUPAC name of 5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran (CID 86051244) is 5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran.
What is the SMILES notation for 5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran?
The canonical SMILES for 5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran is CCCCCc1ccc2oc(C3OCC(C4CCC(CCC)CC4)CO3)cc2c1.
What is the InChIKey of 5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran?
The InChIKey is PZVNROZQGVUSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O3/c1-3-5-6-8-20-11-14-24-22(15-20)16-25(29-24)26-27-17-23(18-28-26)21-12-9-19(7-4-2)10-13-21/h11,14-16,19,21,23,26H,3-10,12-13,17-18H2,1-2H3.
What are the key properties of 5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran?
5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran has a molecular weight of 398.59 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-[5-(4-propylcyclohexyl)-1,3-dioxan-2-yl]-1-benzofuran is sourced from PubChem (CID 86051244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).