2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid

C37H45F3O6 — CID 160576404

IUPAC2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O)c(C(CCCCCOCC)C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C37H45F3O6/c1-3-5-6-7-8-12-25-45-30-20-18-28(19-21-30)27-14-16-29(17-15-27)36(43)46-31-22-23-32(35(41)42)33(26-31)34(37(38,39)40)13-10-9-11-24-44-4-2/h14-23,26,34H,3-13,24-25H2,1-2H3,(H,41,42)
InChIKeyRBFBDWFIHZBDPQ-UHFFFAOYSA-N
MW642.76 g/mol
LogP10.25
Rot. Bonds20

About 2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid

2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid (PubChem CID 160576404) has the molecular formula C37H45F3O6 and a molecular weight of 642.76 g/mol. Its IUPAC name is 2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid
PubChem CID160576404
Molecular FormulaC37H45F3O6
Molecular Weight642.76 g/mol
Exact Mass642.32
IUPAC Name2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O)c(C(CCCCCOCC)C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C37H45F3O6/c1-3-5-6-7-8-12-25-45-30-20-18-28(19-21-30)27-14-16-29(17-15-27)36(43)46-31-22-23-32(35(41)42)33(26-31)34(37(38,39)40)13-10-9-11-24-44-4-2/h14-23,26,34H,3-13,24-25H2,1-2H3,(H,41,42)
InChIKeyRBFBDWFIHZBDPQ-UHFFFAOYSA-N
XLogP10.25
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70181196
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723
4-(4-hexoxybenzoyl)oxy-2-pentan-2-ylbenzoic acid
CID 70516401
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid?
The IUPAC name of 2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid (CID 160576404) is 2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid.
What is the SMILES notation for 2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid?
The canonical SMILES for 2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)O)c(C(CCCCCOCC)C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid?
The InChIKey is RBFBDWFIHZBDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F3O6/c1-3-5-6-7-8-12-25-45-30-20-18-28(19-21-30)27-14-16-29(17-15-27)36(43)46-31-22-23-32(35(41)42)33(26-31)34(37(38,39)40)13-10-9-11-24-44-4-2/h14-23,26,34H,3-13,24-25H2,1-2H3,(H,41,42).
What are the key properties of 2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid?
2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid has a molecular weight of 642.76 g/mol, XLogP of 10.25, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethoxy-1,1,1-trifluoroheptan-2-yl)-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoic acid is sourced from PubChem (CID 160576404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).