[13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate

C30H22F6O4 — CID 170673974

IUPAC[13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate
SMILESO=C(OC1C2CC(C1OC(=O)c1ccc(C(F)(F)F)cc1)C1c3ccccc3CC21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H22F6O4/c31-29(32,33)18-9-5-15(6-10-18)27(37)39-25-22-14-23(24-20-4-2-1-3-17(20)13-21(22)24)26(25)40-28(38)16-7-11-19(12-8-16)30(34,35)36/h1-12,21-26H,13-14H2
InChIKeyUQGYUIGRFCJBSM-UHFFFAOYSA-N
MW560.49 g/mol
LogP7.08
Rot. Bonds4

About [13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate

[13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate (PubChem CID 170673974) has the molecular formula C30H22F6O4 and a molecular weight of 560.49 g/mol. Its IUPAC name is [13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate
PubChem CID170673974
Molecular FormulaC30H22F6O4
Molecular Weight560.49 g/mol
Exact Mass560.14
IUPAC Name[13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate
SMILESO=C(OC1C2CC(C1OC(=O)c1ccc(C(F)(F)F)cc1)C1c3ccccc3CC21)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H22F6O4/c31-29(32,33)18-9-5-15(6-10-18)27(37)39-25-22-14-23(24-20-4-2-1-3-17(20)13-21(22)24)26(25)40-28(38)16-7-11-19(12-8-16)30(34,35)36/h1-12,21-26H,13-14H2
InChIKeyUQGYUIGRFCJBSM-UHFFFAOYSA-N
XLogP7.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate
CID 174180333
[(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate
CID 174182620
[13-(3-methylbutanoyloxy)-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 3-methylbutanoate
CID 166987425
[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate
CID 170939255
(13-benzoyloxy-14,14-dioxo-14λ6-thiatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trien-12-yl) benzoate
CID 170674395
(3-bromocyclobutyl) 4-(trifluoromethyl)benzoate
CID 89161297
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
2,3-dihydro-1H-inden-2-yl-[4-(trifluoromethyl)phenyl]methanone
CID 65406837
(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate
CID 58289310
[(1R,8S)-16-benzoyloxy-3,10-difluoro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673882
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
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Frequently Asked Questions

What is the IUPAC name of [13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate (CID 170673974) is [13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate is O=C(OC1C2CC(C1OC(=O)c1ccc(C(F)(F)F)cc1)C1c3ccccc3CC21)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate?
The InChIKey is UQGYUIGRFCJBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F6O4/c31-29(32,33)18-9-5-15(6-10-18)27(37)39-25-22-14-23(24-20-4-2-1-3-17(20)13-21(22)24)26(25)40-28(38)16-7-11-19(12-8-16)30(34,35)36/h1-12,21-26H,13-14H2.
What are the key properties of [13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate?
[13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate has a molecular weight of 560.49 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [13-[4-(trifluoromethyl)benzoyl]oxy-12-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 170673974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).