2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one

C12H14Cl2O2 — CID 163215959

IUPAC2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one
SMILESCC(C)(Cl)C(=O)c1ccc(OCCCl)cc1
InChIInChI=1S/C12H14Cl2O2/c1-12(2,14)11(15)9-3-5-10(6-4-9)16-8-7-13/h3-6H,7-8H2,1-2H3
InChIKeyBDXWNEMLAZQIBD-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.50
Rot. Bonds5

About 2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one

2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one (PubChem CID 163215959) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one
PubChem CID163215959
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one
SMILESCC(C)(Cl)C(=O)c1ccc(OCCCl)cc1
InChIInChI=1S/C12H14Cl2O2/c1-12(2,14)11(15)9-3-5-10(6-4-9)16-8-7-13/h3-6H,7-8H2,1-2H3
InChIKeyBDXWNEMLAZQIBD-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
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-[4-[2-[4-(2,2-dimethylpropanoyl)phenoxy]ethoxy]phenyl]-2,2-dimethylpropan-1-one
CID 143868791
2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
CID 22041503
2-hydroxy-1-[4-(2-methoxyethoxy)phenyl]-2-methylpropan-1-one
CID 20659085
ethyl 4-[4-(3-chloropropoxy)phenyl]-3,3-dimethyl-4-oxobutanoate
CID 59651987
4-[(4R)-6-chloro-4-methylhexoxy]benzoic acid
CID 18634879
2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
CID 162507967
2,2-dimethyl-1-(4-pentadecoxyphenyl)propan-1-one
CID 59409741
4-[2-(2-chloroethoxy)ethoxy]benzamide
CID 63664208
1-[4-(2-ethoxyethoxy)phenyl]-2-hydroxy-2-methylpropan-1-one
CID 67978987
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
1-(2-chloroethoxy)-4-methoxybenzene
CID 10081150

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one?
The IUPAC name of 2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one (CID 163215959) is 2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one?
The canonical SMILES for 2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one is CC(C)(Cl)C(=O)c1ccc(OCCCl)cc1.
What is the InChIKey of 2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one?
The InChIKey is BDXWNEMLAZQIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-12(2,14)11(15)9-3-5-10(6-4-9)16-8-7-13/h3-6H,7-8H2,1-2H3.
What are the key properties of 2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one?
2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one has a molecular weight of 261.15 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 163215959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).