(1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one

C24H22ClFO2 — CID 66684407

IUPAC(1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
InChIInChI=1S/C24H22ClFO2/c1-2-12-3-4-13(17-8-7-16(25)11-19(17)26)10-18(12)22-23(27)20-14-5-6-15(9-14)21(20)24(22)28/h3-4,7-8,10-11,14-15,20-21,27H,2,5-6,9H2,1H3/t14-,15+,20-,21+/m0/s1
InChIKeyBYTAFLYXGPJJSU-XSRQCEPYSA-N
MW396.89 g/mol
LogP6.22
Rot. Bonds3

About (1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one

(1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 66684407) has the molecular formula C24H22ClFO2 and a molecular weight of 396.89 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID66684407
Molecular FormulaC24H22ClFO2
Molecular Weight396.89 g/mol
Exact Mass396.13
IUPAC Name(1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
InChIInChI=1S/C24H22ClFO2/c1-2-12-3-4-13(17-8-7-16(25)11-19(17)26)10-18(12)22-23(27)20-14-5-6-15(9-14)21(20)24(22)28/h3-4,7-8,10-11,14-15,20-21,27H,2,5-6,9H2,1H3/t14-,15+,20-,21+/m0/s1
InChIKeyBYTAFLYXGPJJSU-XSRQCEPYSA-N
XLogP6.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.89
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 77178053
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 66684349
4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 76682186
(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
(2R,6R,7R)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
CID 118125578
3-[5-(4-chloro-2,6-difluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 76807970
(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
(1S,6R,7R)-4-[5-(6-chloroquinoxalin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 173478607
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one
CID 152776118
3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one
CID 76807956
(1R)-3-[5-(4-chloro-2-fluorophenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 147997086
4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxy-10-oxatricyclo[5.2.1.02,6]deca-1,4,6,8-tetraen-3-one
CID 129147426

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of (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) is (1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for (1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for (1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O.
What is the InChIKey of (1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is BYTAFLYXGPJJSU-XSRQCEPYSA-N. The full InChI is InChI=1S/C24H22ClFO2/c1-2-12-3-4-13(17-8-7-16(25)11-19(17)26)10-18(12)22-23(27)20-14-5-6-15(9-14)21(20)24(22)28/h3-4,7-8,10-11,14-15,20-21,27H,2,5-6,9H2,1H3/t14-,15+,20-,21+/m0/s1.
What are the key properties of (1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 396.89 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 66684407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).