7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one

C13H16BrClO2 — CID 18931140

IUPAC7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one
SMILESO=C(CCCCCCBr)c1cc(Cl)ccc1O
InChIInChI=1S/C13H16BrClO2/c14-8-4-2-1-3-5-12(16)11-9-10(15)6-7-13(11)17/h6-7,9,17H,1-5,8H2
InChIKeyOFMRUBJAEDPTDY-UHFFFAOYSA-N
MW319.63 g/mol
LogP4.57
Rot. Bonds7

About 7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one

7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one (PubChem CID 18931140) has the molecular formula C13H16BrClO2 and a molecular weight of 319.63 g/mol. Its IUPAC name is 7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one.

Molecular Properties

Compound Name7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one
PubChem CID18931140
Molecular FormulaC13H16BrClO2
Molecular Weight319.63 g/mol
Exact Mass318.00
IUPAC Name7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one
SMILESO=C(CCCCCCBr)c1cc(Cl)ccc1O
InChIInChI=1S/C13H16BrClO2/c14-8-4-2-1-3-5-12(16)11-9-10(15)6-7-13(11)17/h6-7,9,17H,1-5,8H2
InChIKeyOFMRUBJAEDPTDY-UHFFFAOYSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-(5-chloro-2-hydroxyphenyl)hexan-1-one
CID 18931145
1-(5-chloro-2-hydroxyphenyl)octan-1-one
CID 3917734
1-(5-chloro-2-hydroxyphenyl)-5-(dimethylamino)pentan-1-one
CID 160849157
5-bromo-1-(5-chloro-2-methoxyphenyl)pentan-1-one
CID 146005779
N-(3-bromopropyl)-5-chloro-2-hydroxybenzamide
CID 114307431
1-(5-chloro-2-hydroxyphenyl)-3-(dimethylamino)propan-1-one
CID 12572233
6-bromo-1-(5-chloro-1-methylindol-3-yl)hexan-1-one
CID 54113253
7-amino-1-(2,5-dichlorophenyl)heptan-1-one
CID 116551494
12-bromo-1-(2-hydroxy-4-methylphenyl)dodecan-1-one
CID 11696351
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
5-bromo-1-(3-chloro-4-fluorophenyl)pentan-1-one
CID 146005628
1-(2,5-dihydroxyphenyl)dodecan-1-one
CID 14443793

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one?
The IUPAC name of 7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one (CID 18931140) is 7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one.
What is the SMILES notation for 7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one?
The canonical SMILES for 7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one is O=C(CCCCCCBr)c1cc(Cl)ccc1O.
What is the InChIKey of 7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one?
The InChIKey is OFMRUBJAEDPTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO2/c14-8-4-2-1-3-5-12(16)11-9-10(15)6-7-13(11)17/h6-7,9,17H,1-5,8H2.
What are the key properties of 7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one?
7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one has a molecular weight of 319.63 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-(5-chloro-2-hydroxyphenyl)heptan-1-one is sourced from PubChem (CID 18931140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).