1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one

C12H14Cl2O2 — CID 131296243

IUPAC1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one
SMILESCCOc1ccc(C(Cl)C(C)=O)cc1CCl
InChIInChI=1S/C12H14Cl2O2/c1-3-16-11-5-4-9(6-10(11)7-13)12(14)8(2)15/h4-6,12H,3,7H2,1-2H3
InChIKeyCNVNYURKTLKJFE-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.69
Rot. Bonds5

About 1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one

1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one (PubChem CID 131296243) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one
PubChem CID131296243
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one
SMILESCCOc1ccc(C(Cl)C(C)=O)cc1CCl
InChIInChI=1S/C12H14Cl2O2/c1-3-16-11-5-4-9(6-10(11)7-13)12(14)8(2)15/h4-6,12H,3,7H2,1-2H3
InChIKeyCNVNYURKTLKJFE-UHFFFAOYSA-N
XLogP3.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.69
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-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641869
1-[3-amino-4-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131092418
2-[3-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656857
1-chloro-1-(4-chloro-3-ethylphenyl)propan-2-one
CID 131057719
1-chloro-1-[4-(chloromethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131388274
1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
CID 166641878
2-chloro-2-(3-chloro-4-ethoxyphenyl)acetic acid
CID 82296775
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid
CID 82288310
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropanamide
CID 114302916
2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929
2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131309760

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one (CID 131296243) is 1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one is CCOc1ccc(C(Cl)C(C)=O)cc1CCl.
What is the InChIKey of 1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one?
The InChIKey is CNVNYURKTLKJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-3-16-11-5-4-9(6-10(11)7-13)12(14)8(2)15/h4-6,12H,3,7H2,1-2H3.
What are the key properties of 1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one?
1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one has a molecular weight of 261.15 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one is sourced from PubChem (CID 131296243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).