1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one

C12H13ClO3 — CID 57235151

IUPAC1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one
SMILESCC(OCC1CO1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO3/c1-8(15-6-11-7-16-11)12(14)9-3-2-4-10(13)5-9/h2-5,8,11H,6-7H2,1H3
InChIKeyDJUWWTCLFYDFEH-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.33
Rot. Bonds5

About 1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one

1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one (PubChem CID 57235151) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one
PubChem CID57235151
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one
SMILESCC(OCC1CO1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H13ClO3/c1-8(15-6-11-7-16-11)12(14)9-3-2-4-10(13)5-9/h2-5,8,11H,6-7H2,1H3
InChIKeyDJUWWTCLFYDFEH-UHFFFAOYSA-N
XLogP2.33
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)-2-(oxolan-2-ylmethoxy)propan-1-one
CID 43798313
2-[(4-bromophenyl)methoxy]-1-(3-chlorophenyl)propan-1-one
CID 82826755
1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one
CID 82787950
(2R)-N-(3-chlorophenyl)sulfonyl-2-[[(2S)-oxolan-2-yl]methoxy]propanamide
CID 95269990
N-(3-chlorophenyl)sulfonyl-2-(oxolan-2-ylmethoxy)propanamide
CID 71884570
1-(3-chlorophenyl)-2-(2,3-dichlorophenoxy)propan-1-one
CID 60624707
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 16568850
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one
CID 66277629
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 16572954
1-(3-chlorophenyl)-2-(2-ethylmorpholin-4-yl)propan-1-one
CID 43796552
1-(3-chlorophenyl)-2-(2-fluorophenoxy)propan-1-one
CID 43412974

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one (CID 57235151) is 1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one is CC(OCC1CO1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one?
The InChIKey is DJUWWTCLFYDFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-8(15-6-11-7-16-11)12(14)9-3-2-4-10(13)5-9/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one?
1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one has a molecular weight of 240.69 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one is sourced from PubChem (CID 57235151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).