(4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione

C17H14Cl2O3 — CID 23625448

IUPAC(4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione
SMILESC[C@@H](Oc1ccc(Cl)c(Cl)c1)C(=O)CC(=O)c1ccccc1
InChIInChI=1S/C17H14Cl2O3/c1-11(22-13-7-8-14(18)15(19)9-13)16(20)10-17(21)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyOGGDGXXGUHMZKY-LLVKDONJSA-N
MW337.20 g/mol
LogP4.60
Rot. Bonds6

About (4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione

(4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione (PubChem CID 23625448) has the molecular formula C17H14Cl2O3 and a molecular weight of 337.20 g/mol. Its IUPAC name is (4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione.

Molecular Properties

Compound Name(4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione
PubChem CID23625448
Molecular FormulaC17H14Cl2O3
Molecular Weight337.20 g/mol
Exact Mass336.03
IUPAC Name(4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione
SMILESC[C@@H](Oc1ccc(Cl)c(Cl)c1)C(=O)CC(=O)c1ccccc1
InChIInChI=1S/C17H14Cl2O3/c1-11(22-13-7-8-14(18)15(19)9-13)16(20)10-17(21)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3/t11-/m1/s1
InChIKeyOGGDGXXGUHMZKY-LLVKDONJSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichlorophenoxy)propanoic acid;ethane
CID 142915874
2-(3,4-dichlorophenoxy)-N-propan-2-ylpropanamide
CID 47109802
2-(3,4-dichlorophenoxy)-N-(2-hydroxyethyl)propanamide
CID 78889646
3,4-dichloro-N-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]benzamide
CID 1218534
(2S)-2-(3,4-dichlorophenoxy)-2-fluoro-1-phenylethanone
CID 87812980
2-(3,4-dichlorophenoxy)-N-(3-methylbutyl)propanamide
CID 134038130
2-(3,4-dichlorophenoxy)-N-(1-hydroxybutan-2-yl)propanamide
CID 110895980
2-(3,4-dichlorophenoxy)-N-propan-2-yl-N-pyridin-3-ylpropanamide
CID 86847750
1-(2-chlorophenyl)-2-methyl-5-phenylpentane-1,3,5-trione
CID 19847705
(2R)-N-cyclopentyl-2-(3,4-dichlorophenoxy)propanamide
CID 2706554
(2S)-2-(3,4-dichlorophenoxy)-N-[(2-methoxyphenyl)methyl]propanamide
CID 26539751
3-[[2-(3,4-dichlorophenoxy)propanoylamino]methyl]-N-methylbenzamide
CID 55795951

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione?
The IUPAC name of (4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione (CID 23625448) is (4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione.
What is the SMILES notation for (4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione?
The canonical SMILES for (4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione is C[C@@H](Oc1ccc(Cl)c(Cl)c1)C(=O)CC(=O)c1ccccc1.
What is the InChIKey of (4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione?
The InChIKey is OGGDGXXGUHMZKY-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14Cl2O3/c1-11(22-13-7-8-14(18)15(19)9-13)16(20)10-17(21)12-5-3-2-4-6-12/h2-9,11H,10H2,1H3/t11-/m1/s1.
What are the key properties of (4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione?
(4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione has a molecular weight of 337.20 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,4-dichlorophenoxy)-1-phenylpentane-1,3-dione is sourced from PubChem (CID 23625448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).