[4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate

C28H33F3O7 — CID 22913511

IUPAC[4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C(=O)OCCCCC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H33F3O7/c1-3-5-7-9-18-35-22-14-10-20(11-15-22)25(32)37-23-16-12-21(13-17-23)26(33)38-24(28(29,30)31)27(34)36-19-8-6-4-2/h10-17,24H,3-9,18-19H2,1-2H3
InChIKeyAKGYUQHTDFMZJH-UHFFFAOYSA-N
MW538.56 g/mol
LogP6.69
Rot. Bonds15

About [4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate

[4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate (PubChem CID 22913511) has the molecular formula C28H33F3O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is [4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate
PubChem CID22913511
Molecular FormulaC28H33F3O7
Molecular Weight538.56 g/mol
Exact Mass538.22
IUPAC Name[4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C(=O)OCCCCC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C28H33F3O7/c1-3-5-7-9-18-35-22-14-10-20(11-15-22)25(32)37-23-16-12-21(13-17-23)26(33)38-24(28(29,30)31)27(34)36-19-8-6-4-2/h10-17,24H,3-9,18-19H2,1-2H3
InChIKeyAKGYUQHTDFMZJH-UHFFFAOYSA-N
XLogP6.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 56.69
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'}

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Related Compounds

[4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 23198270
[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate
CID 22913203
[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
CID 22913544
[4-[(2S)-1-hexoxy-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 102143005
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate?
The IUPAC name of [4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate (CID 22913511) is [4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate.
What is the SMILES notation for [4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate?
The canonical SMILES for [4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC(C(=O)OCCCCC)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate?
The InChIKey is AKGYUQHTDFMZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3O7/c1-3-5-7-9-18-35-22-14-10-20(11-15-22)25(32)37-23-16-12-21(13-17-23)26(33)38-24(28(29,30)31)27(34)36-19-8-6-4-2/h10-17,24H,3-9,18-19H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate?
[4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate has a molecular weight of 538.56 g/mol, XLogP of 6.69, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate is sourced from PubChem (CID 22913511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).