1-chloro-3-(3,5-dichlorophenoxy)propan-2-one

C9H7Cl3O2 — CID 39356766

IUPAC1-chloro-3-(3,5-dichlorophenoxy)propan-2-one
SMILESO=C(CCl)COc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H7Cl3O2/c10-4-8(13)5-14-9-2-6(11)1-7(12)3-9/h1-3H,4-5H2
InChIKeyCCDLQCBWQZLAIG-UHFFFAOYSA-N
MW253.51 g/mol
LogP3.18
Rot. Bonds4

About 1-chloro-3-(3,5-dichlorophenoxy)propan-2-one

1-chloro-3-(3,5-dichlorophenoxy)propan-2-one (PubChem CID 39356766) has the molecular formula C9H7Cl3O2 and a molecular weight of 253.51 g/mol. Its IUPAC name is 1-chloro-3-(3,5-dichlorophenoxy)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(3,5-dichlorophenoxy)propan-2-one
PubChem CID39356766
Molecular FormulaC9H7Cl3O2
Molecular Weight253.51 g/mol
Exact Mass251.95
IUPAC Name1-chloro-3-(3,5-dichlorophenoxy)propan-2-one
SMILESO=C(CCl)COc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H7Cl3O2/c10-4-8(13)5-14-9-2-6(11)1-7(12)3-9/h1-3H,4-5H2
InChIKeyCCDLQCBWQZLAIG-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dichlorophenoxy)-3-phenylpropan-2-one
CID 62033281
2-(3,5-dichlorophenoxy)-N-methylacetamide
CID 7848470
1-(3,5-dichlorophenoxy)-3-(4-fluorophenyl)propan-2-one
CID 62033460
2-(3,5-dichlorophenoxy)-N,N-diethylacetamide
CID 84603845
1-(3-bromophenoxy)-3-chloropropan-2-one
CID 39363612
2-(3,5-dichlorophenoxy)-N-propan-2-ylacetamide
CID 84603835
2-(3-chloro-5-fluorophenoxy)acetic acid
CID 23273755
1-[2-(3,5-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425847
N-(3-aminobutyl)-2-(3,5-dichlorophenoxy)acetamide;hydrochloride
CID 119496606
2-(3-chloro-5-ethylphenoxy)acetyl chloride
CID 166063564
bis(3,5-dichlorophenyl) carbonate
CID 139771619
1,3-dichloro-5-[5-(3,5-dichlorophenoxy)pentoxy]benzene
CID 59168458

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(3,5-dichlorophenoxy)propan-2-one?
The IUPAC name of 1-chloro-3-(3,5-dichlorophenoxy)propan-2-one (CID 39356766) is 1-chloro-3-(3,5-dichlorophenoxy)propan-2-one.
What is the SMILES notation for 1-chloro-3-(3,5-dichlorophenoxy)propan-2-one?
The canonical SMILES for 1-chloro-3-(3,5-dichlorophenoxy)propan-2-one is O=C(CCl)COc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-chloro-3-(3,5-dichlorophenoxy)propan-2-one?
The InChIKey is CCDLQCBWQZLAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl3O2/c10-4-8(13)5-14-9-2-6(11)1-7(12)3-9/h1-3H,4-5H2.
What are the key properties of 1-chloro-3-(3,5-dichlorophenoxy)propan-2-one?
1-chloro-3-(3,5-dichlorophenoxy)propan-2-one has a molecular weight of 253.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(3,5-dichlorophenoxy)propan-2-one is sourced from PubChem (CID 39356766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).