1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one

C11H10Cl2O2 — CID 58716056

IUPAC1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C11H10Cl2O2/c1-6(2)10(14)5-7-3-8(12)11(15)9(13)4-7/h3-4,15H,1,5H2,2H3
InChIKeyJFKBZTISADUOPT-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.39
Rot. Bonds3

About 1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one

1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one (PubChem CID 58716056) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one
PubChem CID58716056
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one
SMILESC=C(C)C(=O)Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C11H10Cl2O2/c1-6(2)10(14)5-7-3-8(12)11(15)9(13)4-7/h3-4,15H,1,5H2,2H3
InChIKeyJFKBZTISADUOPT-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-3-methylbut-3-en-2-one
CID 79189598
1-(2-chloro-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446364
1-(2-chloro-4-methylphenyl)-3-methylbut-3-en-2-one
CID 106867179
1-(3-bromo-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446397
(3,5-dichloro-4-hydroxyphenyl)methyl acetate;ethane
CID 154694821
2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)ethyl]phenol
CID 22112154
4-[2-(3,5-dichloro-4-hydroxyphenyl)acetyl]benzoic acid
CID 158377713
2-(3,5-dichloro-4-hydroxyphenyl)-N-(6-methylheptan-2-yl)acetamide
CID 22932338
1-(3,5-dichloro-4-hydroxyphenyl)-4-phenylbutan-2-one
CID 58192631
3-(3,5-dichloro-4-methoxyphenyl)-2-oxopropanoic acid
CID 82629782
4-(3-methyl-2-oxobut-3-enyl)benzenesulfonamide
CID 58422539
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one?
The IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one (CID 58716056) is 1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one.
What is the SMILES notation for 1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one?
The canonical SMILES for 1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one is C=C(C)C(=O)Cc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one?
The InChIKey is JFKBZTISADUOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-6(2)10(14)5-7-3-8(12)11(15)9(13)4-7/h3-4,15H,1,5H2,2H3.
What are the key properties of 1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one?
1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one has a molecular weight of 245.10 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-hydroxyphenyl)-3-methylbut-3-en-2-one is sourced from PubChem (CID 58716056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).