7-chloro-1-phenylheptan-3-one

C13H17ClO — CID 57471587

IUPAC7-chloro-1-phenylheptan-3-one
SMILESO=C(CCCCCl)CCc1ccccc1
InChIInChI=1S/C13H17ClO/c14-11-5-4-8-13(15)10-9-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyCBXIDGXFSOJGBW-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.60
Rot. Bonds7

About 7-chloro-1-phenylheptan-3-one

7-chloro-1-phenylheptan-3-one (PubChem CID 57471587) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 7-chloro-1-phenylheptan-3-one.

Molecular Properties

Compound Name7-chloro-1-phenylheptan-3-one
PubChem CID57471587
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name7-chloro-1-phenylheptan-3-one
SMILESO=C(CCCCCl)CCc1ccccc1
InChIInChI=1S/C13H17ClO/c14-11-5-4-8-13(15)10-9-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyCBXIDGXFSOJGBW-UHFFFAOYSA-N
XLogP3.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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6-phenyl-1-pyridin-4-ylhexan-3-one
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8-amino-1-phenyloctan-4-one
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1-phenylnonane-3,5-dione
CID 14763643
N-(5-chloropentyl)-N-methyl-3-phenylpropanamide
CID 107205755
6-chloro-1-(4-methoxyphenyl)hexan-3-one
CID 66046584
8-methyl-1-phenyl-7-propan-2-ylnonan-3-one
CID 167622753
1,15-dichloropentadecan-8-one
CID 175201480
1,6-diphenylhexane-1,4-dione
CID 70896086
4-chlorobutylbenzene;ethane
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1-(4-tert-butylphenyl)-5-phenylpentan-3-one
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-phenylheptan-3-one?
The IUPAC name of 7-chloro-1-phenylheptan-3-one (CID 57471587) is 7-chloro-1-phenylheptan-3-one.
What is the SMILES notation for 7-chloro-1-phenylheptan-3-one?
The canonical SMILES for 7-chloro-1-phenylheptan-3-one is O=C(CCCCCl)CCc1ccccc1.
What is the InChIKey of 7-chloro-1-phenylheptan-3-one?
The InChIKey is CBXIDGXFSOJGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c14-11-5-4-8-13(15)10-9-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2.
What are the key properties of 7-chloro-1-phenylheptan-3-one?
7-chloro-1-phenylheptan-3-one has a molecular weight of 224.73 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-phenylheptan-3-one is sourced from PubChem (CID 57471587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).