(1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C24H20ClF3O4 — CID 88576254

IUPAC(1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C24H20ClF3O4/c1-2-11-3-5-13(31-16-6-4-12(9-15(16)25)24(26,27)28)10-14(11)19-22(29)20-17-7-8-18(32-17)21(20)23(19)30/h3-6,9-10,17-18,20-21,29H,2,7-8H2,1H3/t17-,18+,20-,21+/m0/s1
InChIKeyPGKCFZXVWNDRCZ-IZZBFERCSA-N
MW464.87 g/mol
LogP6.36
Rot. Bonds4

About (1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

(1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 88576254) has the molecular formula C24H20ClF3O4 and a molecular weight of 464.87 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID88576254
Molecular FormulaC24H20ClF3O4
Molecular Weight464.87 g/mol
Exact Mass464.10
IUPAC Name(1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C24H20ClF3O4/c1-2-11-3-5-13(31-16-6-4-12(9-15(16)25)24(26,27)28)10-14(11)19-22(29)20-17-7-8-18(32-17)21(20)23(19)30/h3-6,9-10,17-18,20-21,29H,2,7-8H2,1H3/t17-,18+,20-,21+/m0/s1
InChIKeyPGKCFZXVWNDRCZ-IZZBFERCSA-N
XLogP6.36
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.87
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one with MolForge

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Related Compounds

2-chloro-4-[4-ethyl-3-[(1R,2S,6R,7S)-3-hydroxy-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-4-yl]phenoxy]benzonitrile
CID 58061543
(1R,2S,6R,7S)-4-[5-[(3,5-dichloro-2-pyridinyl)oxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 88576256
(2S,6R)-4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 153010999
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061174
(1S,2R,6S,7R)-4-(2-ethyl-5-quinolin-2-yloxyphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58061527
(2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 147942266
(1R,2R,6S,7S)-4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 58061452
(1R,5S)-3-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 58061053
4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 58061447
(1S,5S)-3-[5-(4-bromo-2-chlorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 58061331
4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 130181016
2-chloro-5-[2-chloro-4-(trifluoromethyl)phenoxy]phenol
CID 15574482

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 88576254) is (1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1C1=C(O)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is PGKCFZXVWNDRCZ-IZZBFERCSA-N. The full InChI is InChI=1S/C24H20ClF3O4/c1-2-11-3-5-13(31-16-6-4-12(9-15(16)25)24(26,27)28)10-14(11)19-22(29)20-17-7-8-18(32-17)21(20)23(19)30/h3-6,9-10,17-18,20-21,29H,2,7-8H2,1H3/t17-,18+,20-,21+/m0/s1.
What are the key properties of (1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 464.87 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 88576254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).