(1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione

C23H21F3O4 — CID 123605455

IUPAC(1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C23H21F3O4/c1-2-13-5-6-18(29-16-7-9-17(10-8-16)30-23(24,25)26)12-19(13)20-21(27)14-3-4-15(11-14)22(20)28/h5-10,12,14-15,20H,2-4,11H2,1H3/t14-,15+,20?
InChIKeyOVZQNOYDMDENPM-DBIVSCPCSA-N
MW418.41 g/mol
LogP5.59
Rot. Bonds5

About (1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione

(1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 123605455) has the molecular formula C23H21F3O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is (1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID123605455
Molecular FormulaC23H21F3O4
Molecular Weight418.41 g/mol
Exact Mass418.14
IUPAC Name(1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C23H21F3O4/c1-2-13-5-6-18(29-16-7-9-17(10-8-16)30-23(24,25)26)12-19(13)20-21(27)14-3-4-15(11-14)22(20)28/h5-10,12,14-15,20H,2-4,11H2,1H3/t14-,15+,20?
InChIKeyOVZQNOYDMDENPM-DBIVSCPCSA-N
XLogP5.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-ethyl-5-(4-fluorophenoxy)phenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91080082
[3-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-4-ethylphenoxy]boronic acid
CID 142783340
(1R,5S)-3-[5-(3-chloro-4-fluorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91024110
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90726045
3-[5-(5-bromopyrimidin-2-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91526464
4-[5-(4-bromo-2-fluorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91399155
(1R,5S)-3-[5-(6-chloropyridazin-3-yl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91511427
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91418250
(1S,5R)-3-[5-(5-chloro-2-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90822543
4-[2-ethyl-5-(6-fluoroquinoxalin-2-yl)oxyphenyl]tricyclo[5.2.2.02,6]undecane-3,5-dione
CID 90789385
2-methyl-1-(2-methylpropyl)-4-[4-(trifluoromethoxy)phenoxy]benzene
CID 90327154
4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
CID 123874161

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione (CID 123605455) is (1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione is CCc1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1C1C(=O)[C@@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is OVZQNOYDMDENPM-DBIVSCPCSA-N. The full InChI is InChI=1S/C23H21F3O4/c1-2-13-5-6-18(29-16-7-9-17(10-8-16)30-23(24,25)26)12-19(13)20-21(27)14-3-4-15(11-14)22(20)28/h5-10,12,14-15,20H,2-4,11H2,1H3/t14-,15+,20?.
What are the key properties of (1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 418.41 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-ethyl-5-[4-(trifluoromethoxy)phenoxy]phenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 123605455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).