2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate

C34H44F3O7- — CID 154052217

IUPAC2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(C(=O)[O-])c(-c2ccc(C(=O)O[C@H](CCCCCOCC)C(F)(F)F)cc2)c1
InChIInChI=1S/C34H45F3O7/c1-3-5-6-7-8-9-10-13-16-31(38)43-27-21-22-28(32(39)40)29(24-27)25-17-19-26(20-18-25)33(41)44-30(34(35,36)37)15-12-11-14-23-42-4-2/h17-22,24,30H,3-16,23H2,1-2H3,(H,39,40)/p-1/t30-/m1/s1
InChIKeyBBSDCUKCQBYZJC-SSEXGKCCSA-M
MW621.71 g/mol
LogP7.84
Rot. Bonds21

About 2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate

2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate (PubChem CID 154052217) has the molecular formula C34H44F3O7- and a molecular weight of 621.71 g/mol. Its IUPAC name is 2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate.

Molecular Properties

Compound Name2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate
PubChem CID154052217
Molecular FormulaC34H44F3O7-
Molecular Weight621.71 g/mol
Exact Mass621.30
IUPAC Name2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate
SMILESCCCCCCCCCCC(=O)Oc1ccc(C(=O)[O-])c(-c2ccc(C(=O)O[C@H](CCCCCOCC)C(F)(F)F)cc2)c1
InChIInChI=1S/C34H45F3O7/c1-3-5-6-7-8-9-10-13-16-31(38)43-27-21-22-28(32(39)40)29(24-27)25-17-19-26(20-18-25)33(41)44-30(34(35,36)37)15-12-11-14-23-42-4-2/h17-22,24,30H,3-16,23H2,1-2H3,(H,39,40)/p-1/t30-/m1/s1
InChIKeyBBSDCUKCQBYZJC-SSEXGKCCSA-M
XLogP7.84
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate 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

4-(4-decanoyloxyphenoxy)carbonyloxy-2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonyl-3-fluorophenyl]benzoic acid
CID 154115678
(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
1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686504
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
CID 172750253
2-O-(1,1,1-trifluorooctan-2-yl) 6-O-[4-(4-undecanoyloxyphenyl)phenyl] naphthalene-2,6-dicarboxylate
CID 67568293
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
1,1,1-trifluorodecan-2-yl 4-[2-(4-octoxyphenyl)phenyl]benzoate
CID 139607785
2-tetradecanoyloxy-4-(trifluoromethoxy)benzoate
CID 170681872
2-dodecanoyloxy-4-(trifluoromethoxy)benzoate
CID 170681904
[(2R)-1,1,1-trifluorooctan-2-yl] 3-[4-(4-decoxyphenyl)benzoyl]oxybenzoate
CID 70281991

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate?
The IUPAC name of 2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate (CID 154052217) is 2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate.
What is the SMILES notation for 2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate?
The canonical SMILES for 2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate is CCCCCCCCCCC(=O)Oc1ccc(C(=O)[O-])c(-c2ccc(C(=O)O[C@H](CCCCCOCC)C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate?
The InChIKey is BBSDCUKCQBYZJC-SSEXGKCCSA-M. The full InChI is InChI=1S/C34H45F3O7/c1-3-5-6-7-8-9-10-13-16-31(38)43-27-21-22-28(32(39)40)29(24-27)25-17-19-26(20-18-25)33(41)44-30(34(35,36)37)15-12-11-14-23-42-4-2/h17-22,24,30H,3-16,23H2,1-2H3,(H,39,40)/p-1/t30-/m1/s1.
What are the key properties of 2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate?
2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate has a molecular weight of 621.71 g/mol, XLogP of 7.84, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl]-4-undecanoyloxybenzoate is sourced from PubChem (CID 154052217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).