1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene

C29H41F3O2 — CID 139992979

IUPAC1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(OCCCCCCCC)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H41F3O2/c1-3-5-7-9-11-13-21-33-26-18-15-24(16-19-26)25-17-20-28(27(23-25)29(30,31)32)34-22-14-12-10-8-6-4-2/h15-20,23H,3-14,21-22H2,1-2H3
InChIKeyONXLAJQDJUYLBO-UHFFFAOYSA-N
MW478.64 g/mol
LogP9.85
Rot. Bonds17

About 1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene

1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene (PubChem CID 139992979) has the molecular formula C29H41F3O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
PubChem CID139992979
Molecular FormulaC29H41F3O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
SMILESCCCCCCCCOc1ccc(-c2ccc(OCCCCCCCC)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C29H41F3O2/c1-3-5-7-9-11-13-21-33-26-18-15-24(16-19-26)25-17-20-28(27(23-25)29(30,31)32)34-22-14-12-10-8-6-4-2/h15-20,23H,3-14,21-22H2,1-2H3
InChIKeyONXLAJQDJUYLBO-UHFFFAOYSA-N
XLogP9.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 59.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
5-dodecoxy-2-(trifluoromethyl)phenol
CID 169297983
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde
CID 87598389
5-[3,5-bis[3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-3-[4-hexoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 59260161

Frequently Asked Questions

What is the IUPAC name of 1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene (CID 139992979) is 1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene is CCCCCCCCOc1ccc(-c2ccc(OCCCCCCCC)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene?
The InChIKey is ONXLAJQDJUYLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3O2/c1-3-5-7-9-11-13-21-33-26-18-15-24(16-19-26)25-17-20-28(27(23-25)29(30,31)32)34-22-14-12-10-8-6-4-2/h15-20,23H,3-14,21-22H2,1-2H3.
What are the key properties of 1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene?
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene has a molecular weight of 478.64 g/mol, XLogP of 9.85, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 139992979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).