[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate

C30H37F3O6 — CID 22913203

IUPAC[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate
SMILESCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H37F3O6/c1-3-5-6-7-8-9-10-11-12-22-13-15-23(16-14-22)27(34)38-25-19-17-24(18-20-25)28(35)39-26(30(31,32)33)29(36)37-21-4-2/h13-20,26H,3-12,21H2,1-2H3
InChIKeyUDFZAYYLTCRSKS-UHFFFAOYSA-N
MW550.61 g/mol
LogP7.63
Rot. Bonds16

About [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate

[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate (PubChem CID 22913203) has the molecular formula C30H37F3O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate.

Molecular Properties

Compound Name[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate
PubChem CID22913203
Molecular FormulaC30H37F3O6
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Name[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate
SMILESCCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc2)cc1
InChIInChI=1S/C30H37F3O6/c1-3-5-6-7-8-9-10-11-12-22-13-15-23(16-14-22)27(34)38-25-19-17-24(18-20-25)28(35)39-26(30(31,32)33)29(36)37-21-4-2/h13-20,26H,3-12,21H2,1-2H3
InChIKeyUDFZAYYLTCRSKS-UHFFFAOYSA-N
XLogP7.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-(4-octylphenyl)benzoate
CID 22913544
[4-(1,1,1-trifluoro-3-oxo-3-pentoxypropan-2-yl)oxycarbonylphenyl] 4-hexoxybenzoate
CID 22913511
[4-(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
CID 23198270
(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl) 4-[6-(4-nonylphenyl)-3-pyridinyl]benzoate
CID 22913550
(3-butoxy-1,1,1-trifluoro-3-oxopropan-2-yl) 4-[2-(4-hexylphenyl)pyrimidin-5-yl]benzoate
CID 22913559
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[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
[4-(1-fluorodecoxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 19013928
[4-[(2R)-7-ethoxy-1,1,1-trifluoroheptan-2-yl]oxycarbonylphenyl] 4-(4-tridecylphenyl)benzoate
CID 139628848
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303

Frequently Asked Questions

What is the IUPAC name of [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate?
The IUPAC name of [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate (CID 22913203) is [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate.
What is the SMILES notation for [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate?
The canonical SMILES for [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate is CCCCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)OC(C(=O)OCCC)C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate?
The InChIKey is UDFZAYYLTCRSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3O6/c1-3-5-6-7-8-9-10-11-12-22-13-15-23(16-14-22)27(34)38-25-19-17-24(18-20-25)28(35)39-26(30(31,32)33)29(36)37-21-4-2/h13-20,26H,3-12,21H2,1-2H3.
What are the key properties of [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate?
[4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate has a molecular weight of 550.61 g/mol, XLogP of 7.63, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1,1-trifluoro-3-oxo-3-propoxypropan-2-yl)oxycarbonylphenyl] 4-decylbenzoate is sourced from PubChem (CID 22913203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).