3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one

C26H26Cl2O3 — CID 130180247

IUPAC3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one
SMILESCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1=C(O)C23CCCCC(CC2)CC3C1=O
InChIInChI=1S/C26H26Cl2O3/c1-15-5-7-18(31-22-8-6-17(27)13-21(22)28)14-19(15)23-24(29)20-12-16-4-2-3-10-26(20,11-9-16)25(23)30/h5-8,13-14,16,20,30H,2-4,9-12H2,1H3
InChIKeySKKSBKHPUPVSMD-UHFFFAOYSA-N
MW457.40 g/mol
LogP7.92
Rot. Bonds3

About 3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one

3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one (PubChem CID 130180247) has the molecular formula C26H26Cl2O3 and a molecular weight of 457.40 g/mol. Its IUPAC name is 3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one.

Molecular Properties

Compound Name3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one
PubChem CID130180247
Molecular FormulaC26H26Cl2O3
Molecular Weight457.40 g/mol
Exact Mass456.13
IUPAC Name3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one
SMILESCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1=C(O)C23CCCCC(CC2)CC3C1=O
InChIInChI=1S/C26H26Cl2O3/c1-15-5-7-18(31-22-8-6-17(27)13-21(22)28)14-19(15)23-24(29)20-12-16-4-2-3-10-26(20,11-9-16)25(23)30/h5-8,13-14,16,20,30H,2-4,9-12H2,1H3
InChIKeySKKSBKHPUPVSMD-UHFFFAOYSA-N
XLogP7.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(4-Chloro-2-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061073
2-[5-(4-Chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061103
(1R,5S)-3-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
CID 58061114
2-[5-(4-Chloro-3-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061160
2-[5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061174
2-[5-(2-Chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxycyclohex-2-en-1-one
CID 58061197
2-[5-(2-Chloro-4-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 58061243
2-[5-(4-Chloro-2-fluorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061342
2-[5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-3-hydroxycyclopent-2-en-1-one
CID 58061448
4-[5-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 58061461
4-[5-(4-Chloro-3-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 58061488
4-[5-(4-Chloro-2-fluorophenoxy)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 58061498

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one?
The IUPAC name of 3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one (CID 130180247) is 3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one.
What is the SMILES notation for 3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one?
The canonical SMILES for 3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one is Cc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1=C(O)C23CCCCC(CC2)CC3C1=O.
What is the InChIKey of 3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one?
The InChIKey is SKKSBKHPUPVSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2O3/c1-15-5-7-18(31-22-8-6-17(27)13-21(22)28)14-19(15)23-24(29)20-12-16-4-2-3-10-26(20,11-9-16)25(23)30/h5-8,13-14,16,20,30H,2-4,9-12H2,1H3.
What are the key properties of 3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one?
3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one has a molecular weight of 457.40 g/mol, XLogP of 7.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one is sourced from PubChem (CID 130180247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).