6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione

C18H16Cl2O3 — CID 59520440

IUPAC6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)CC(=O)c1ccccc1
InChIInChI=1S/C18H16Cl2O3/c19-14-8-9-18(16(20)11-14)23-10-4-7-15(21)12-17(22)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyNFPSSFRYHLELDG-UHFFFAOYSA-N
MW351.23 g/mol
LogP4.99
Rot. Bonds8

About 6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione

6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione (PubChem CID 59520440) has the molecular formula C18H16Cl2O3 and a molecular weight of 351.23 g/mol. Its IUPAC name is 6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione.

Molecular Properties

Compound Name6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione
PubChem CID59520440
Molecular FormulaC18H16Cl2O3
Molecular Weight351.23 g/mol
Exact Mass350.05
IUPAC Name6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)CC(=O)c1ccccc1
InChIInChI=1S/C18H16Cl2O3/c19-14-8-9-18(16(20)11-14)23-10-4-7-15(21)12-17(22)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyNFPSSFRYHLELDG-UHFFFAOYSA-N
XLogP4.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]phenyl]benzamide
CID 17235361
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
4-(2,4-dichlorophenoxy)-N',N'-diphenylbutanehydrazide
CID 2227481
5-(2,4-dichlorophenoxy)-1-(2-diphenylphosphanylphenyl)pentan-2-one
CID 87753757
3-chloro-4-(4-oxo-4-phenylbutoxy)benzaldehyde
CID 62032561
N'-[4-(2,4-dichlorophenoxy)butanoyl]-4-phenylbenzohydrazide
CID 3267153
4-(2-benzoyl-4-chlorophenoxy)butanoic acid
CID 11522599
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
CID 134087190
4-(2,4-dichlorophenoxy)-N-(4-phenylbutyl)butanamide
CID 2841932
4-(2,4-dichlorophenoxy)-N-naphthalen-1-ylbutanamide
CID 2177409
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione?
The IUPAC name of 6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione (CID 59520440) is 6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione.
What is the SMILES notation for 6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione?
The canonical SMILES for 6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione is O=C(CCCOc1ccc(Cl)cc1Cl)CC(=O)c1ccccc1.
What is the InChIKey of 6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione?
The InChIKey is NFPSSFRYHLELDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2O3/c19-14-8-9-18(16(20)11-14)23-10-4-7-15(21)12-17(22)13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2.
What are the key properties of 6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione?
6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione has a molecular weight of 351.23 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenoxy)-1-phenylhexane-1,3-dione is sourced from PubChem (CID 59520440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).