2-(2-benzyl-4-chlorophenoxy)pentan-3-one

C18H19ClO2 — CID 64866316

IUPAC2-(2-benzyl-4-chlorophenoxy)pentan-3-one
SMILESCCC(=O)C(C)Oc1ccc(Cl)cc1Cc1ccccc1
InChIInChI=1S/C18H19ClO2/c1-3-17(20)13(2)21-18-10-9-16(19)12-15(18)11-14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3
InChIKeyOLBFLWQKVYPYCI-UHFFFAOYSA-N
MW302.80 g/mol
LogP4.68
Rot. Bonds6

About 2-(2-benzyl-4-chlorophenoxy)pentan-3-one

2-(2-benzyl-4-chlorophenoxy)pentan-3-one (PubChem CID 64866316) has the molecular formula C18H19ClO2 and a molecular weight of 302.80 g/mol. Its IUPAC name is 2-(2-benzyl-4-chlorophenoxy)pentan-3-one.

Molecular Properties

Compound Name2-(2-benzyl-4-chlorophenoxy)pentan-3-one
PubChem CID64866316
Molecular FormulaC18H19ClO2
Molecular Weight302.80 g/mol
Exact Mass302.11
IUPAC Name2-(2-benzyl-4-chlorophenoxy)pentan-3-one
SMILESCCC(=O)C(C)Oc1ccc(Cl)cc1Cc1ccccc1
InChIInChI=1S/C18H19ClO2/c1-3-17(20)13(2)21-18-10-9-16(19)12-15(18)11-14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3
InChIKeyOLBFLWQKVYPYCI-UHFFFAOYSA-N
XLogP4.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-benzyl-4-chlorophenoxy)pentan-2-one
CID 64697546
1-(2-benzyl-4-chlorophenoxy)propan-2-one
CID 60626538
2-(2-chlorophenoxy)pentan-3-one
CID 64866523
2-(2-benzyl-4-chlorophenoxy)-N-ethylacetamide
CID 9292846
2-[4-chloro-2-(hydroxymethyl)phenoxy]propanamide
CID 43141884
(2S)-2-(2,4-dichlorophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7506041
(2S)-2-(2,4-dichlorophenoxy)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 7506039
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylpropanamide
CID 43277867
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-one
CID 63548794
N-butan-2-yl-2-[4-chloro-2-(hydroxymethyl)phenoxy]propanamide
CID 43324858
(2R)-1-[4-(2-benzyl-4-chlorophenoxy)butylamino]propan-2-ol
CID 2231726
N-benzyl-2-(4-chloro-2-methylphenoxy)-N-methylpropanamide
CID 112787380

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-4-chlorophenoxy)pentan-3-one?
The IUPAC name of 2-(2-benzyl-4-chlorophenoxy)pentan-3-one (CID 64866316) is 2-(2-benzyl-4-chlorophenoxy)pentan-3-one.
What is the SMILES notation for 2-(2-benzyl-4-chlorophenoxy)pentan-3-one?
The canonical SMILES for 2-(2-benzyl-4-chlorophenoxy)pentan-3-one is CCC(=O)C(C)Oc1ccc(Cl)cc1Cc1ccccc1.
What is the InChIKey of 2-(2-benzyl-4-chlorophenoxy)pentan-3-one?
The InChIKey is OLBFLWQKVYPYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO2/c1-3-17(20)13(2)21-18-10-9-16(19)12-15(18)11-14-7-5-4-6-8-14/h4-10,12-13H,3,11H2,1-2H3.
What are the key properties of 2-(2-benzyl-4-chlorophenoxy)pentan-3-one?
2-(2-benzyl-4-chlorophenoxy)pentan-3-one has a molecular weight of 302.80 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-4-chlorophenoxy)pentan-3-one is sourced from PubChem (CID 64866316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).