(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

C24H20ClF3O3 — CID 153010999

IUPAC(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
SMILESCCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)[C@H]2C3CCC(O3)[C@H]2C1=O
InChIInChI=1S/C24H20ClF3O3/c1-2-11-3-4-12(13-5-6-16(25)15(10-13)24(26,27)28)9-14(11)19-22(29)20-17-7-8-18(31-17)21(20)23(19)30/h3-6,9-10,17-18,20-21,29H,2,7-8H2,1H3/t17?,18?,20-,21+/m0/s1
InChIKeyHZEBIPUNWKBWIC-RRIIRSAJSA-N
MW448.87 g/mol
LogP6.23
Rot. Bonds3

About (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

(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 (PubChem CID 153010999) has the molecular formula C24H20ClF3O3 and a molecular weight of 448.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153010999
Molecular FormulaC24H20ClF3O3
Molecular Weight448.87 g/mol
Exact Mass448.11
IUPAC Name(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
SMILESCCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)[C@H]2C3CCC(O3)[C@H]2C1=O
InChIInChI=1S/C24H20ClF3O3/c1-2-11-3-4-12(13-5-6-16(25)15(10-13)24(26,27)28)9-14(11)19-22(29)20-17-7-8-18(31-17)21(20)23(19)30/h3-6,9-10,17-18,20-21,29H,2,7-8H2,1H3/t17?,18?,20-,21+/m0/s1
InChIKeyHZEBIPUNWKBWIC-RRIIRSAJSA-N
XLogP6.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.87
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(2S,6R)-4-(5-bromo-2-ethylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 147942266
4-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one
CID 77180117
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
(1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509681
(1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 66684407
4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 77178053
(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
(1R,2S,6R,7R)-4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-8-methyliminotricyclo[5.2.2.02,6]undec-4-en-3-one
CID 66684728
(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-[2-ethyl-5-(4-methylphenyl)phenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 70667772
3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76807970

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)cc1C1=C(O)[C@H]2C3CCC(O3)[C@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is HZEBIPUNWKBWIC-RRIIRSAJSA-N. The full InChI is InChI=1S/C24H20ClF3O3/c1-2-11-3-4-12(13-5-6-16(25)15(10-13)24(26,27)28)9-14(11)19-22(29)20-17-7-8-18(31-17)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 (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?
(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 has a molecular weight of 448.87 g/mol, XLogP of 6.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153010999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).