6-chloro-1-(4-phenoxyphenyl)hexan-2-one

C18H19ClO2 — CID 176903490

IUPAC6-chloro-1-(4-phenoxyphenyl)hexan-2-one
SMILESO=C(CCCCCl)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H19ClO2/c19-13-5-4-6-16(20)14-15-9-11-18(12-10-15)21-17-7-2-1-3-8-17/h1-3,7-12H,4-6,13-14H2
InChIKeySOTOMDKYSFINSJ-UHFFFAOYSA-N
MW302.80 g/mol
LogP5.00
Rot. Bonds8

About 6-chloro-1-(4-phenoxyphenyl)hexan-2-one

6-chloro-1-(4-phenoxyphenyl)hexan-2-one (PubChem CID 176903490) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 6-chloro-1-(4-phenoxyphenyl)hexan-2-one.

Molecular Properties

Compound Name6-chloro-1-(4-phenoxyphenyl)hexan-2-one
PubChem CID176903490
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name6-chloro-1-(4-phenoxyphenyl)hexan-2-one
SMILESO=C(CCCCCl)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H19ClO2/c19-13-5-4-6-16(20)14-15-9-11-18(12-10-15)21-17-7-2-1-3-8-17/h1-3,7-12H,4-6,13-14H2
InChIKeySOTOMDKYSFINSJ-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 55.00
H-Bond Donors ≤ 50
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

(5R)-5-amino-9-chloro-1-(4-phenoxyphenyl)nonane-2,6-dione
CID 158637805
1-(4-phenoxyphenyl)-7-propan-2-ylsulfonylheptan-2-one
CID 58145546
5-chloro-N-(4-phenoxyphenyl)pentanamide
CID 28971507
1-[4-(4-chlorophenoxy)phenyl]-3-phenylpropan-2-one
CID 157438044
7-chloro-1-phenylheptan-3-one
CID 57471587
8-oxo-9-phenylnonanoic acid
CID 58119944
N-methyl-2-(4-phenoxyphenyl)acetamide
CID 20806825
ethane;2-(4-phenoxyphenyl)acetamide
CID 142070944
6-amino-1-phenylhexan-2-one
CID 57063081
1-phenylheptadecan-2-one
CID 12920609
1-phenyldecane-2,9-dione
CID 146832793
1-(4-benzoylphenyl)-6-(4-methoxyphenyl)hexan-2-one
CID 159204778

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-phenoxyphenyl)hexan-2-one?
The IUPAC name of 6-chloro-1-(4-phenoxyphenyl)hexan-2-one (CID 176903490) is 6-chloro-1-(4-phenoxyphenyl)hexan-2-one.
What is the SMILES notation for 6-chloro-1-(4-phenoxyphenyl)hexan-2-one?
The canonical SMILES for 6-chloro-1-(4-phenoxyphenyl)hexan-2-one is O=C(CCCCCl)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 6-chloro-1-(4-phenoxyphenyl)hexan-2-one?
The InChIKey is SOTOMDKYSFINSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c19-13-5-4-6-16(20)14-15-9-11-18(12-10-15)21-17-7-2-1-3-8-17/h1-3,7-12H,4-6,13-14H2.
What are the key properties of 6-chloro-1-(4-phenoxyphenyl)hexan-2-one?
6-chloro-1-(4-phenoxyphenyl)hexan-2-one has a molecular weight of 302.80 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-phenoxyphenyl)hexan-2-one is sourced from PubChem (CID 176903490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).