1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one

C17H17ClO2 — CID 63489906

IUPAC1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(-c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C17H17ClO2/c1-11(2)8-16(19)14-9-13(10-15(18)17(14)20)12-6-4-3-5-7-12/h3-7,9-11,20H,8H2,1-2H3
InChIKeyBLEJREPNEUQXNB-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.94
Rot. Bonds4

About 1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one

1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one (PubChem CID 63489906) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one
PubChem CID63489906
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(-c2ccccc2)cc(Cl)c1O
InChIInChI=1S/C17H17ClO2/c1-11(2)8-16(19)14-9-13(10-15(18)17(14)20)12-6-4-3-5-7-12/h3-7,9-11,20H,8H2,1-2H3
InChIKeyBLEJREPNEUQXNB-UHFFFAOYSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-3-chloro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62379748
1-(3-chloro-5-fluoro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62380855
2-chloro-4-phenyl-6-propan-2-ylphenol
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1-[3-hydroxy-7-phenyl-4-(6-phenylnaphthalen-1-yl)naphthalen-2-yl]-3-methylbutan-1-one
CID 139885542
1-(2,3-dihydroxyphenyl)-3-methylbutan-1-one
CID 121220947
1-(3-hydroxynaphthalen-2-yl)-3-methylbutan-1-one
CID 58544370
3-chloro-N-(cyclobutylmethoxy)-2-hydroxy-5-phenylbenzamide
CID 167942023
3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one
CID 15489187
2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid
CID 154091734
(3-chloro-2-hydroxy-5-phenylphenyl)-(1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)methanone
CID 154742242
3-methyl-1-(2-methylquinolin-4-yl)butan-1-one
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CID 21487426

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one (CID 63489906) is 1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one is CC(C)CC(=O)c1cc(-c2ccccc2)cc(Cl)c1O.
What is the InChIKey of 1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one?
The InChIKey is BLEJREPNEUQXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-11(2)8-16(19)14-9-13(10-15(18)17(14)20)12-6-4-3-5-7-12/h3-7,9-11,20H,8H2,1-2H3.
What are the key properties of 1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one?
1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one has a molecular weight of 288.77 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-hydroxy-5-phenylphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 63489906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).