1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid

C36H45F3O4 — CID 67797801

IUPAC1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
SMILESCCCCCCC(OC(=O)c1ccc(C(=O)O)cc1)C(F)(F)F.CCCCCCCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H26.C16H19F3O4/c1-2-3-4-5-6-8-11-18-14-16-20(17-15-18)19-12-9-7-10-13-19;1-2-3-4-5-6-13(16(17,18)19)23-15(22)12-9-7-11(8-10-12)14(20)21/h7,9-10,12-17H,2-6,8,11H2,1H3;7-10,13H,2-6H2,1H3,(H,20,21)
InChIKeyMVSWVXOBLLWDJQ-UHFFFAOYSA-N
MW598.75 g/mol
LogP10.70
Rot. Bonds16

About 1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid

1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid (PubChem CID 67797801) has the molecular formula C36H45F3O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is 1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
PubChem CID67797801
Molecular FormulaC36H45F3O4
Molecular Weight598.75 g/mol
Exact Mass598.33
IUPAC Name1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
SMILESCCCCCCC(OC(=O)c1ccc(C(=O)O)cc1)C(F)(F)F.CCCCCCCCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C20H26.C16H19F3O4/c1-2-3-4-5-6-8-11-18-14-16-20(17-15-18)19-12-9-7-10-13-19;1-2-3-4-5-6-13(16(17,18)19)23-15(22)12-9-7-11(8-10-12)14(20)21/h7,9-10,12-17H,2-6,8,11H2,1H3;7-10,13H,2-6H2,1H3,(H,20,21)
InChIKeyMVSWVXOBLLWDJQ-UHFFFAOYSA-N
XLogP10.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
1,1,1-trifluorododecan-2-yl benzoate
CID 139882514
[4-[(2R)-1,1,1-trifluoro-12-[4-[4-[(11S)-12,12,12-trifluoro-11-[4-[4-(4-octoxyphenyl)benzoyl]oxybenzoyl]oxydodecyl]phenyl]phenyl]dodecan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 101266588
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
CID 22913306
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
1,1,1-trifluorooctan-2-yl 4-(4-carbonochloridoylphenyl)benzoate
CID 54127613
4-(4-dodecylphenyl)benzoic acid
CID 3092136
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
[(2S)-1,1,1-trifluorooctan-2-yl] 4-phenylmethoxybenzoate
CID 14549214
6-(1,1,1-trifluorooctan-2-yloxycarbonyl)naphthalene-2-carboxylic acid
CID 14693237
[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate
CID 140712309

Frequently Asked Questions

What is the IUPAC name of 1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid?
The IUPAC name of 1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid (CID 67797801) is 1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid?
The canonical SMILES for 1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid is CCCCCCC(OC(=O)c1ccc(C(=O)O)cc1)C(F)(F)F.CCCCCCCCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid?
The InChIKey is MVSWVXOBLLWDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26.C16H19F3O4/c1-2-3-4-5-6-8-11-18-14-16-20(17-15-18)19-12-9-7-10-13-19;1-2-3-4-5-6-13(16(17,18)19)23-15(22)12-9-7-11(8-10-12)14(20)21/h7,9-10,12-17H,2-6,8,11H2,1H3;7-10,13H,2-6H2,1H3,(H,20,21).
What are the key properties of 1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid?
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid has a molecular weight of 598.75 g/mol, XLogP of 10.70, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 67797801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).