4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

C24H22Cl2O3 — CID 130181016

IUPAC4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C24H22Cl2O3/c1-12-2-8-16(29-19-9-7-15(25)10-18(19)26)11-17(12)22-23(27)20-13-3-4-14(6-5-13)21(20)24(22)28/h2,7-11,13-14,20-21,27H,3-6H2,1H3
InChIKeyPBSUWRCBEOFIHI-UHFFFAOYSA-N
MW429.34 g/mol
LogP7.00
Rot. Bonds3

About 4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (PubChem CID 130181016) has the molecular formula C24H22Cl2O3 and a molecular weight of 429.34 g/mol. Its IUPAC name is 4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.

Molecular Properties

Compound Name4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
PubChem CID130181016
Molecular FormulaC24H22Cl2O3
Molecular Weight429.34 g/mol
Exact Mass428.09
IUPAC Name4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C24H22Cl2O3/c1-12-2-8-16(29-19-9-7-15(25)10-18(19)26)11-17(12)22-23(27)20-13-3-4-14(6-5-13)21(20)24(22)28/h2,7-11,13-14,20-21,27H,3-6H2,1H3
InChIKeyPBSUWRCBEOFIHI-UHFFFAOYSA-N
XLogP7.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one with MolForge

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Related Compounds

3-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-2-hydroxytricyclo[5.4.2.01,5]tridec-2-en-4-one
CID 130180247
4-[5-(5-chloropyrimidin-2-yl)oxy-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
CID 58061447
(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
(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
4-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]tricyclo[5.2.1.02,6]decane-3,5-dione
CID 91418250
(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
methyl 5-(2,4-dichlorophenoxy)-2-methylbenzoate
CID 20648456
2-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]-3-hydroxy-4,4-dimethylcyclohex-2-en-1-one
CID 58061379
(1R,5S)-3-[5-(2,4-dichlorophenoxy)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 123999273
(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
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The IUPAC name of 4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (CID 130181016) is 4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.
What is the SMILES notation for 4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The canonical SMILES for 4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is Cc1ccc(Oc2ccc(Cl)cc2Cl)cc1C1=C(O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The InChIKey is PBSUWRCBEOFIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2O3/c1-12-2-8-16(29-19-9-7-15(25)10-18(19)26)11-17(12)22-23(27)20-13-3-4-14(6-5-13)21(20)24(22)28/h2,7-11,13-14,20-21,27H,3-6H2,1H3.
What are the key properties of 4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one has a molecular weight of 429.34 g/mol, XLogP of 7.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dichlorophenoxy)-2-methylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is sourced from PubChem (CID 130181016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).