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

C24H22ClFO3 — CID 58061452

IUPAC(1R,2R,6S,7S)-4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ccc(Cl)c(F)c2)cc1C1=C(O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
InChIInChI=1S/C24H22ClFO3/c1-2-12-5-6-15(29-16-7-8-18(25)19(26)11-16)10-17(12)22-23(27)20-13-3-4-14(9-13)21(20)24(22)28/h5-8,10-11,13-14,20-21,27H,2-4,9H2,1H3/t13-,14+,20-,21+/m0/s1
InChIKeyDBIXQXHBCMJFGG-GDMOEJLQSA-N
MW412.89 g/mol
LogP6.35
Rot. Bonds4

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

(1R,2R,6S,7S)-4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 58061452) has the molecular formula C24H22ClFO3 and a molecular weight of 412.89 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[5-(4-chloro-3-fluorophenoxy)-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-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID58061452
Molecular FormulaC24H22ClFO3
Molecular Weight412.89 g/mol
Exact Mass412.12
IUPAC Name(1R,2R,6S,7S)-4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCCc1ccc(Oc2ccc(Cl)c(F)c2)cc1C1=C(O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O
InChIInChI=1S/C24H22ClFO3/c1-2-12-5-6-15(29-16-7-8-18(25)19(26)11-16)10-17(12)22-23(27)20-13-3-4-14(9-13)21(20)24(22)28/h5-8,10-11,13-14,20-21,27H,2-4,9H2,1H3/t13-,14+,20-,21+/m0/s1
InChIKeyDBIXQXHBCMJFGG-GDMOEJLQSA-N
XLogP6.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 66684349
(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,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
4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 58061447
4-(5-bromo-2-ethylphenyl)-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one
CID 76682186
2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061103
2-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061160
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
4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 130181016
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[5-(4-chloro-3-fluorophenoxy)-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-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one (CID 58061452) is (1R,2R,6S,7S)-4-[5-(4-chloro-3-fluorophenoxy)-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-3-fluorophenoxy)-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-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one is CCc1ccc(Oc2ccc(Cl)c(F)c2)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-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is DBIXQXHBCMJFGG-GDMOEJLQSA-N. The full InChI is InChI=1S/C24H22ClFO3/c1-2-12-5-6-15(29-16-7-8-18(25)19(26)11-16)10-17(12)22-23(27)20-13-3-4-14(9-13)21(20)24(22)28/h5-8,10-11,13-14,20-21,27H,2-4,9H2,1H3/t13-,14+,20-,21+/m0/s1.
What are the key properties of (1R,2R,6S,7S)-4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one?
(1R,2R,6S,7S)-4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 412.89 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 58061452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).