1-(3,4-dichlorophenyl)-2,2-diethoxyethanone

C12H14Cl2O3 — CID 79495539

IUPAC1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
SMILESCCOC(OCC)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O3/c1-3-16-12(17-4-2)11(15)8-5-6-9(13)10(14)7-8/h5-7,12H,3-4H2,1-2H3
InChIKeyVDQRMCLWPJXZMY-UHFFFAOYSA-N
MW277.15 g/mol
LogP3.58
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-2,2-diethoxyethanone

1-(3,4-dichlorophenyl)-2,2-diethoxyethanone (PubChem CID 79495539) has the molecular formula C12H14Cl2O3 and a molecular weight of 277.15 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2,2-diethoxyethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
PubChem CID79495539
Molecular FormulaC12H14Cl2O3
Molecular Weight277.15 g/mol
Exact Mass276.03
IUPAC Name1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
SMILESCCOC(OCC)C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H14Cl2O3/c1-3-16-12(17-4-2)11(15)8-5-6-9(13)10(14)7-8/h5-7,12H,3-4H2,1-2H3
InChIKeyVDQRMCLWPJXZMY-UHFFFAOYSA-N
XLogP3.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-pyridinyl)-2,2-diethoxyethanone
CID 162417624
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
1-(3-chloro-4-methylphenyl)-2-ethoxybutan-1-one
CID 107559945
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
3,4-dichloro-N-[cyano(ethoxy)methyl]benzamide
CID 131860579
1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923350
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 68768648
2-amino-1-(3,4-dichlorophenyl)hexan-1-one
CID 116556832
4-(3,4-dichlorophenyl)-3-(ethylamino)-4-oxobutanoic acid
CID 82322800
1-(3,4-dichlorophenyl)-2-(propylamino)propan-1-one
CID 82100707
3,4-dichloro-N-[(3S)-3-ethoxy-4-hydroxybutyl]benzamide
CID 70798999
1-(3,4-dichlorophenyl)-2-(1-ethoxypropan-2-yloxy)ethanone
CID 103489341

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2,2-diethoxyethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2,2-diethoxyethanone (CID 79495539) is 1-(3,4-dichlorophenyl)-2,2-diethoxyethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2,2-diethoxyethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2,2-diethoxyethanone is CCOC(OCC)C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2,2-diethoxyethanone?
The InChIKey is VDQRMCLWPJXZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O3/c1-3-16-12(17-4-2)11(15)8-5-6-9(13)10(14)7-8/h5-7,12H,3-4H2,1-2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-2,2-diethoxyethanone?
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone has a molecular weight of 277.15 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2,2-diethoxyethanone is sourced from PubChem (CID 79495539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).