1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene

C35H45F3O2 — CID 67844342

IUPAC1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene
SMILESCCCCCCCCOc1ccc(-c2c(-c3ccccc3)ccc(OCCCCCCCC)c2C(F)(F)F)cc1
InChIInChI=1S/C35H45F3O2/c1-3-5-7-9-11-16-26-39-30-22-20-29(21-23-30)33-31(28-18-14-13-15-19-28)24-25-32(34(33)35(36,37)38)40-27-17-12-10-8-6-4-2/h13-15,18-25H,3-12,16-17,26-27H2,1-2H3
InChIKeyVHNIQHHDWDPEIP-UHFFFAOYSA-N
MW554.74 g/mol
LogP11.52
Rot. Bonds18

About 1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene

1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene (PubChem CID 67844342) has the molecular formula C35H45F3O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene
PubChem CID67844342
Molecular FormulaC35H45F3O2
Molecular Weight554.74 g/mol
Exact Mass554.34
IUPAC Name1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene
SMILESCCCCCCCCOc1ccc(-c2c(-c3ccccc3)ccc(OCCCCCCCC)c2C(F)(F)F)cc1
InChIInChI=1S/C35H45F3O2/c1-3-5-7-9-11-16-26-39-30-22-20-29(21-23-30)33-31(28-18-14-13-15-19-28)24-25-32(34(33)35(36,37)38)40-27-17-12-10-8-6-4-2/h13-15,18-25H,3-12,16-17,26-27H2,1-2H3
InChIKeyVHNIQHHDWDPEIP-UHFFFAOYSA-N
XLogP11.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.74
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,3-bis(4-octoxyphenyl)phenyl] trifluoromethanesulfonate
CID 87567544
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-pentoxy-4-phenylbenzene
CID 7021155
1-heptoxy-2,3-diphenylbenzene
CID 91223664
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979
2,3-bis(4-octoxyphenyl)benzenethiol;trifluoromethanesulfonic acid
CID 173109220
1-octadecoxy-2-phenylbenzene
CID 70983974
4-[2-(4-octoxyphenyl)phenyl]benzoic acid
CID 131719004
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
hexafluoroantimony(1-);1-iodo-2-(4-octoxyphenyl)benzene
CID 175076692
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
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of 1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene (CID 67844342) is 1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene is CCCCCCCCOc1ccc(-c2c(-c3ccccc3)ccc(OCCCCCCCC)c2C(F)(F)F)cc1.
What is the InChIKey of 1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene?
The InChIKey is VHNIQHHDWDPEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3O2/c1-3-5-7-9-11-16-26-39-30-22-20-29(21-23-30)33-31(28-18-14-13-15-19-28)24-25-32(34(33)35(36,37)38)40-27-17-12-10-8-6-4-2/h13-15,18-25H,3-12,16-17,26-27H2,1-2H3.
What are the key properties of 1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene?
1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene has a molecular weight of 554.74 g/mol, XLogP of 11.52, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octoxy-3-(4-octoxyphenyl)-4-phenyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 67844342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).