5-[4-(4-chlorophenyl)phenyl]-2-octyloxane

C25H33ClO — CID 21248010

IUPAC5-[4-(4-chlorophenyl)phenyl]-2-octyloxane
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(Cl)cc3)cc2)CO1
InChIInChI=1S/C25H33ClO/c1-2-3-4-5-6-7-8-25-18-15-23(19-27-25)22-11-9-20(10-12-22)21-13-16-24(26)17-14-21/h9-14,16-17,23,25H,2-8,15,18-19H2,1H3
InChIKeyYISNVQDTFFEAKM-UHFFFAOYSA-N
MW384.99 g/mol
LogP8.02
Rot. Bonds9

About 5-[4-(4-chlorophenyl)phenyl]-2-octyloxane

5-[4-(4-chlorophenyl)phenyl]-2-octyloxane (PubChem CID 21248010) has the molecular formula C25H33ClO and a molecular weight of 384.99 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)phenyl]-2-octyloxane.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)phenyl]-2-octyloxane
PubChem CID21248010
Molecular FormulaC25H33ClO
Molecular Weight384.99 g/mol
Exact Mass384.22
IUPAC Name5-[4-(4-chlorophenyl)phenyl]-2-octyloxane
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(Cl)cc3)cc2)CO1
InChIInChI=1S/C25H33ClO/c1-2-3-4-5-6-7-8-25-18-15-23(19-27-25)22-11-9-20(10-12-22)21-13-16-24(26)17-14-21/h9-14,16-17,23,25H,2-8,15,18-19H2,1H3
InChIKeyYISNVQDTFFEAKM-UHFFFAOYSA-N
XLogP8.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.99
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-octyl-5-(4-phenylphenyl)oxane
CID 21247738
5-(4-methylphenyl)-2-pentyloxane
CID 21248084
2-heptyl-5-(4-octylphenyl)oxane
CID 21247893
2-heptyl-5-(4-heptylphenyl)oxane
CID 21247540
5-(4-ethylphenyl)-2-pentyloxane
CID 21247840
5-(4-ethoxyphenyl)-2-hexyloxane
CID 21247855
2-butyl-5-(4-propylphenyl)oxane
CID 21247595
5-(4-methylphenyl)-2-propyloxane
CID 21247988
1-(4-butylcyclohexyl)-4-chlorobenzene;1-chloro-4-(4-heptylcyclohexyl)benzene;1-chloro-4-(4-pentylcyclohexyl)benzene;1-chloro-4-(4-propylcyclohexyl)benzene
CID 160958151
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)phenyl]-2-octyloxane?
The IUPAC name of 5-[4-(4-chlorophenyl)phenyl]-2-octyloxane (CID 21248010) is 5-[4-(4-chlorophenyl)phenyl]-2-octyloxane.
What is the SMILES notation for 5-[4-(4-chlorophenyl)phenyl]-2-octyloxane?
The canonical SMILES for 5-[4-(4-chlorophenyl)phenyl]-2-octyloxane is CCCCCCCCC1CCC(c2ccc(-c3ccc(Cl)cc3)cc2)CO1.
What is the InChIKey of 5-[4-(4-chlorophenyl)phenyl]-2-octyloxane?
The InChIKey is YISNVQDTFFEAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClO/c1-2-3-4-5-6-7-8-25-18-15-23(19-27-25)22-11-9-20(10-12-22)21-13-16-24(26)17-14-21/h9-14,16-17,23,25H,2-8,15,18-19H2,1H3.
What are the key properties of 5-[4-(4-chlorophenyl)phenyl]-2-octyloxane?
5-[4-(4-chlorophenyl)phenyl]-2-octyloxane has a molecular weight of 384.99 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)phenyl]-2-octyloxane is sourced from PubChem (CID 21248010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).