1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one

C13H17ClO3 — CID 82161484

IUPAC1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one
SMILESCCOc1cccc(C(Cl)C(=O)CC)c1OC
InChIInChI=1S/C13H17ClO3/c1-4-10(15)12(14)9-7-6-8-11(17-5-2)13(9)16-3/h6-8,12H,4-5H2,1-3H3
InChIKeyHWSSVUCEKSZJAD-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.35
Rot. Bonds6

About 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one

1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one (PubChem CID 82161484) has the molecular formula C13H17ClO3 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one
PubChem CID82161484
Molecular FormulaC13H17ClO3
Molecular Weight256.73 g/mol
Exact Mass256.09
IUPAC Name1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one
SMILESCCOc1cccc(C(Cl)C(=O)CC)c1OC
InChIInChI=1S/C13H17ClO3/c1-4-10(15)12(14)9-7-6-8-11(17-5-2)13(9)16-3/h6-8,12H,4-5H2,1-3H3
InChIKeyHWSSVUCEKSZJAD-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-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one
CID 82160613
methyl 3-ethoxy-2-methoxybenzoate
CID 82161720
1-chloro-1-(2-hexoxyphenyl)butan-2-one
CID 82160760
(3-ethoxy-2-propanoyloxyphenyl) propanoate;(3-methoxy-2-propanoyloxyphenyl) propanoate
CID 90032322
1-(2,3-dimethoxyphenyl)-1-propoxybutan-2-one
CID 83224989
2-chloro-2-(2,6-diethoxyphenyl)acetamide
CID 70093878
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
1-(2-chlorobutyl)-3-ethoxy-2-methoxybenzene
CID 82161429
1-ethoxy-3-(1-isocyanatoethyl)-2-methoxybenzene
CID 105477342
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691
1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one
CID 166640938
2-(1-chloro-2-oxopropyl)-6-ethoxybenzoic acid
CID 170837659

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one?
The IUPAC name of 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one (CID 82161484) is 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one.
What is the SMILES notation for 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one?
The canonical SMILES for 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one is CCOc1cccc(C(Cl)C(=O)CC)c1OC.
What is the InChIKey of 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one?
The InChIKey is HWSSVUCEKSZJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3/c1-4-10(15)12(14)9-7-6-8-11(17-5-2)13(9)16-3/h6-8,12H,4-5H2,1-3H3.
What are the key properties of 1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-2-one?
1-chloro-1-(3-ethoxy-2-methoxyphenyl)butan-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-(3-ethoxy-2-methoxyphenyl)butan-2-one is sourced from PubChem (CID 82161484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).