1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate

C37H42F4O5 — CID 67815489

IUPAC1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate
SMILESC=CCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCCCCCC)C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C37H42F4O5/c1-3-5-6-7-8-9-10-11-12-13-14-34(37(39,40)41)46-36(43)32-24-23-31(26-33(32)38)45-35(42)29-17-15-27(16-18-29)28-19-21-30(22-20-28)44-25-4-2/h4,15-24,26,34H,2-3,5-14,25H2,1H3
InChIKeyNDHSZUFOVUPOQC-UHFFFAOYSA-N
MW642.73 g/mol
LogP10.68
Rot. Bonds19

About 1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate

1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate (PubChem CID 67815489) has the molecular formula C37H42F4O5 and a molecular weight of 642.73 g/mol. Its IUPAC name is 1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Name1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate
PubChem CID67815489
Molecular FormulaC37H42F4O5
Molecular Weight642.73 g/mol
Exact Mass642.30
IUPAC Name1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate
SMILESC=CCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCCCCCC)C(F)(F)F)c(F)c3)cc2)cc1
InChIInChI=1S/C37H42F4O5/c1-3-5-6-7-8-9-10-11-12-13-14-34(37(39,40)41)46-36(43)32-24-23-31(26-33(32)38)45-35(42)29-17-15-27(16-18-29)28-19-21-30(22-20-28)44-25-4-2/h4,15-24,26,34H,2-3,5-14,25H2,1H3
InChIKeyNDHSZUFOVUPOQC-UHFFFAOYSA-N
XLogP10.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.73
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate
CID 19792974
(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
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
CID 172750253
1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686504
[3-fluoro-4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 54441381
[(2S)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(5-octoxypyrimidin-2-yl)benzoyl]oxybenzoate
CID 67892780
[(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
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of 1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate (CID 67815489) is 1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for 1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for 1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate is C=CCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCCCCCCCCCC)C(F)(F)F)c(F)c3)cc2)cc1.
What is the InChIKey of 1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate?
The InChIKey is NDHSZUFOVUPOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F4O5/c1-3-5-6-7-8-9-10-11-12-13-14-34(37(39,40)41)46-36(43)32-24-23-31(26-33(32)38)45-35(42)29-17-15-27(16-18-29)28-19-21-30(22-20-28)44-25-4-2/h4,15-24,26,34H,2-3,5-14,25H2,1H3.
What are the key properties of 1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate?
1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate has a molecular weight of 642.73 g/mol, XLogP of 10.68, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorotetradecan-2-yl 2-fluoro-4-[4-(4-prop-2-enoxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 67815489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).