2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene

C29H33ClO3 — CID 144809261

IUPAC2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene
SMILESC=C(C)c1ccc(CC(=O)c2ccc(O)cc2O)c(CCCC)c1.Cc1ccc(Cl)cc1C
InChIInChI=1S/C21H24O3.C8H9Cl/c1-4-5-6-16-11-15(14(2)3)7-8-17(16)12-20(23)19-10-9-18(22)13-21(19)24;1-6-3-4-8(9)5-7(6)2/h7-11,13,22,24H,2,4-6,12H2,1,3H3;3-5H,1-2H3
InChIKeyUWGOPKQSNFWKEZ-UHFFFAOYSA-N
MW465.03 g/mol
LogP7.86
Rot. Bonds7

About 2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene

2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene (PubChem CID 144809261) has the molecular formula C29H33ClO3 and a molecular weight of 465.03 g/mol. Its IUPAC name is 2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene.

Molecular Properties

Compound Name2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene
PubChem CID144809261
Molecular FormulaC29H33ClO3
Molecular Weight465.03 g/mol
Exact Mass464.21
IUPAC Name2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene
SMILESC=C(C)c1ccc(CC(=O)c2ccc(O)cc2O)c(CCCC)c1.Cc1ccc(Cl)cc1C
InChIInChI=1S/C21H24O3.C8H9Cl/c1-4-5-6-16-11-15(14(2)3)7-8-17(16)12-20(23)19-10-9-18(22)13-21(19)24;1-6-3-4-8(9)5-7(6)2/h7-11,13,22,24H,2,4-6,12H2,1,3H3;3-5H,1-2H3
InChIKeyUWGOPKQSNFWKEZ-UHFFFAOYSA-N
XLogP7.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.03
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone
CID 144809262
2-(4-acetyl-2-butylphenyl)-1-(4-hydroxy-2-methylphenyl)ethanone
CID 144809292
2-butyl-4-chlorophenol;4-chloro-2-methylphenol
CID 69346609
N-(4-butanoyl-3-hydroxyphenyl)acetamide;N-(4-butyl-3-hydroxyphenyl)acetamide
CID 67641008
(E)-1-(2,4-dihydroxyphenyl)-3-ethenyl-4-methyloct-3-en-1-one
CID 144809326
acetyl chloride;4-chloro-1,2-dimethylbenzene
CID 174808009
bis(2-ethyl-4-prop-1-en-2-ylphenyl)methanone
CID 54475373
1-(5-hydroxy-2-prop-1-en-2-ylphenyl)propan-2-one
CID 89164195
1-(3-but-3-enyl-4-butylphenyl)ethanone
CID 130327544
5-butyl-4-(2-methyl-5-prop-1-en-2-ylphenyl)-2,3-dihydroinden-1-one
CID 144788909
N'-(4-butanoyl-3-hydroxyphenyl)-N-(4-butyl-3-hydroxyphenyl)butanediamide
CID 67641010
1-(5-prop-1-en-2-yl-2-propylphenyl)ethanone
CID 162722129

Frequently Asked Questions

What is the IUPAC name of 2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene?
The IUPAC name of 2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene (CID 144809261) is 2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene.
What is the SMILES notation for 2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene?
The canonical SMILES for 2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene is C=C(C)c1ccc(CC(=O)c2ccc(O)cc2O)c(CCCC)c1.Cc1ccc(Cl)cc1C.
What is the InChIKey of 2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene?
The InChIKey is UWGOPKQSNFWKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3.C8H9Cl/c1-4-5-6-16-11-15(14(2)3)7-8-17(16)12-20(23)19-10-9-18(22)13-21(19)24;1-6-3-4-8(9)5-7(6)2/h7-11,13,22,24H,2,4-6,12H2,1,3H3;3-5H,1-2H3.
What are the key properties of 2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene?
2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene has a molecular weight of 465.03 g/mol, XLogP of 7.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butyl-4-prop-1-en-2-ylphenyl)-1-(2,4-dihydroxyphenyl)ethanone;4-chloro-1,2-dimethylbenzene is sourced from PubChem (CID 144809261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).