1-chloro-1-(2,5-diethoxyphenyl)propan-2-one

C13H17ClO3 — CID 166641878

IUPAC1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
SMILESCCOc1ccc(OCC)c(C(Cl)C(C)=O)c1
InChIInChI=1S/C13H17ClO3/c1-4-16-10-6-7-12(17-5-2)11(8-10)13(14)9(3)15/h6-8,13H,4-5H2,1-3H3
InChIKeyVMGSJIKYDZPGFV-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.35
Rot. Bonds6

About 1-chloro-1-(2,5-diethoxyphenyl)propan-2-one

1-chloro-1-(2,5-diethoxyphenyl)propan-2-one (PubChem CID 166641878) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-chloro-1-(2,5-diethoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
PubChem CID166641878
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
SMILESCCOc1ccc(OCC)c(C(Cl)C(C)=O)c1
InChIInChI=1S/C13H17ClO3/c1-4-16-10-6-7-12(17-5-2)11(8-10)13(14)9(3)15/h6-8,13H,4-5H2,1-3H3
InChIKeyVMGSJIKYDZPGFV-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
2-(1-chloro-2-oxopropyl)-4-ethoxybenzoic acid
CID 170837498
2-(1-chloro-2-oxopropyl)-4-ethoxybenzonitrile
CID 131325053
2-[3-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656857
1,4-diethoxy-2-propan-2-ylbenzene
CID 129196403
3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204
1-(2,5-diethoxyphenyl)ethanone
CID 4075332
1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641869
(1R)-2-amino-1-(2,5-diethoxyphenyl)ethanol
CID 54307372
1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one
CID 166640934
1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one
CID 131296243

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(2,5-diethoxyphenyl)propan-2-one?
The IUPAC name of 1-chloro-1-(2,5-diethoxyphenyl)propan-2-one (CID 166641878) is 1-chloro-1-(2,5-diethoxyphenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1-(2,5-diethoxyphenyl)propan-2-one?
The canonical SMILES for 1-chloro-1-(2,5-diethoxyphenyl)propan-2-one is CCOc1ccc(OCC)c(C(Cl)C(C)=O)c1.
What is the InChIKey of 1-chloro-1-(2,5-diethoxyphenyl)propan-2-one?
The InChIKey is VMGSJIKYDZPGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-4-16-10-6-7-12(17-5-2)11(8-10)13(14)9(3)15/h6-8,13H,4-5H2,1-3H3.
What are the key properties of 1-chloro-1-(2,5-diethoxyphenyl)propan-2-one?
1-chloro-1-(2,5-diethoxyphenyl)propan-2-one has a molecular weight of 256.73 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(2,5-diethoxyphenyl)propan-2-one is sourced from PubChem (CID 166641878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).