2-(4-chlorophenyl)-5-octyloxane

C19H29ClO — CID 21247604

IUPAC2-(4-chlorophenyl)-5-octyloxane
SMILESCCCCCCCCC1CCC(c2ccc(Cl)cc2)OC1
InChIInChI=1S/C19H29ClO/c1-2-3-4-5-6-7-8-16-9-14-19(21-15-16)17-10-12-18(20)13-11-17/h10-13,16,19H,2-9,14-15H2,1H3
InChIKeyVOZPYPPGLTTXSM-UHFFFAOYSA-N
MW308.89 g/mol
LogP6.56
Rot. Bonds8

About 2-(4-chlorophenyl)-5-octyloxane

2-(4-chlorophenyl)-5-octyloxane (PubChem CID 21247604) has the molecular formula C19H29ClO and a molecular weight of 308.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-octyloxane.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-octyloxane
PubChem CID21247604
Molecular FormulaC19H29ClO
Molecular Weight308.89 g/mol
Exact Mass308.19
IUPAC Name2-(4-chlorophenyl)-5-octyloxane
SMILESCCCCCCCCC1CCC(c2ccc(Cl)cc2)OC1
InChIInChI=1S/C19H29ClO/c1-2-3-4-5-6-7-8-16-9-14-19(21-15-16)17-10-12-18(20)13-11-17/h10-13,16,19H,2-9,14-15H2,1H3
InChIKeyVOZPYPPGLTTXSM-UHFFFAOYSA-N
XLogP6.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.89
LogP ≤ 56.56
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-(4-heptylphenyl)-5-hexyloxane
CID 21247717
5-heptyl-2-(4-heptylphenyl)oxane
CID 21247546
2-(4-ethoxyphenyl)-5-octyloxane
CID 21247751
4-(5-pentyloxan-2-yl)benzoyl chloride
CID 21247967
5-butyl-2-(4-fluorophenyl)oxane
CID 21247644
5-butyl-2-(4-propoxyphenyl)oxane
CID 21247833
2-(4-ethylphenyl)-5-(4-pentylcyclohexyl)oxane
CID 58620441
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
2-[4-(4-ethoxy-2,3-difluorophenyl)-3-fluorophenyl]-5-heptyloxane
CID 126764815
1-chloro-4-[[4-(4-heptylcyclohexyl)phenyl]methyl]benzene
CID 139748650
2-hexyl-5-[4-(4-pentylcyclohexyl)phenyl]-1,4-dioxane
CID 56990135
2-[2-(4-chlorophenyl)ethyl]-5-pentyl-1,3-dioxane
CID 20656665

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-octyloxane?
The IUPAC name of 2-(4-chlorophenyl)-5-octyloxane (CID 21247604) is 2-(4-chlorophenyl)-5-octyloxane.
What is the SMILES notation for 2-(4-chlorophenyl)-5-octyloxane?
The canonical SMILES for 2-(4-chlorophenyl)-5-octyloxane is CCCCCCCCC1CCC(c2ccc(Cl)cc2)OC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-octyloxane?
The InChIKey is VOZPYPPGLTTXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClO/c1-2-3-4-5-6-7-8-16-9-14-19(21-15-16)17-10-12-18(20)13-11-17/h10-13,16,19H,2-9,14-15H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-octyloxane?
2-(4-chlorophenyl)-5-octyloxane has a molecular weight of 308.89 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-octyloxane is sourced from PubChem (CID 21247604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).