1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid

C33H38F6O5 — CID 22852152

IUPAC1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid
SMILESCCOCC(F)(F)C(F)(F)C(F)(F)COc1ccc(-c2ccccc2)cc1.CC[C@H](C)CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18F6O2.C14H20O3/c1-2-26-12-17(20,21)19(24,25)18(22,23)13-27-16-10-8-15(9-11-16)14-6-4-3-5-7-14;1-3-11(2)5-4-10-17-13-8-6-12(7-9-13)14(15)16/h3-11H,2,12-13H2,1H3;6-9,11H,3-5,10H2,1-2H3,(H,15,16)/t;11-/m.0/s1
InChIKeyCZCICWMSANBHIR-WUSPCOQVSA-N
MW628.65 g/mol
LogP9.26
Rot. Bonds16

About 1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid

1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid (PubChem CID 22852152) has the molecular formula C33H38F6O5 and a molecular weight of 628.65 g/mol. Its IUPAC name is 1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid.

Molecular Properties

Compound Name1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid
PubChem CID22852152
Molecular FormulaC33H38F6O5
Molecular Weight628.65 g/mol
Exact Mass628.26
IUPAC Name1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid
SMILESCCOCC(F)(F)C(F)(F)C(F)(F)COc1ccc(-c2ccccc2)cc1.CC[C@H](C)CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18F6O2.C14H20O3/c1-2-26-12-17(20,21)19(24,25)18(22,23)13-27-16-10-8-15(9-11-16)14-6-4-3-5-7-14;1-3-11(2)5-4-10-17-13-8-6-12(7-9-13)14(15)16/h3-11H,2,12-13H2,1H3;6-9,11H,3-5,10H2,1-2H3,(H,15,16)/t;11-/m.0/s1
InChIKeyCZCICWMSANBHIR-WUSPCOQVSA-N
XLogP9.26
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
[4-(2,2,3,3,4,4,5,5,6,6,6-undecafluorohexoxy)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 57130559
1-[4-[4-(6-methyloctoxy)phenyl]phenyl]ethanone
CID 150349421
4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879
4-(4-methylpentoxy)benzoic acid
CID 22645282
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
2-methylbutyl 4-phenylbenzoate;4-prop-2-enoxybenzoic acid
CID 67724824
4-[4-(4-bromooctoxy)phenyl]benzoic acid
CID 21182331
3-ethoxy-2-methyl-1-[4-(4-octoxyphenyl)phenyl]propan-1-one
CID 20670548
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613
4-[(6S)-6-methylnonoxy]benzoic acid
CID 18634887
[4-[4-(5-butoxy-2,2,3,3,4,4-hexafluoropentoxy)phenyl]phenyl] (2S)-2-fluoropentanoate
CID 22852146

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid?
The IUPAC name of 1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid (CID 22852152) is 1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid.
What is the SMILES notation for 1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid?
The canonical SMILES for 1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid is CCOCC(F)(F)C(F)(F)C(F)(F)COc1ccc(-c2ccccc2)cc1.CC[C@H](C)CCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid?
The InChIKey is CZCICWMSANBHIR-WUSPCOQVSA-N. The full InChI is InChI=1S/C19H18F6O2.C14H20O3/c1-2-26-12-17(20,21)19(24,25)18(22,23)13-27-16-10-8-15(9-11-16)14-6-4-3-5-7-14;1-3-11(2)5-4-10-17-13-8-6-12(7-9-13)14(15)16/h3-11H,2,12-13H2,1H3;6-9,11H,3-5,10H2,1-2H3,(H,15,16)/t;11-/m.0/s1.
What are the key properties of 1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid?
1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid has a molecular weight of 628.65 g/mol, XLogP of 9.26, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethoxy-2,2,3,3,4,4-hexafluoropentoxy)-4-phenylbenzene;4-[(4S)-4-methylhexoxy]benzoic acid is sourced from PubChem (CID 22852152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).