3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol

C13H18Cl2O3 — CID 79496239

IUPAC3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2O3/c1-3-17-13(18-4-2)12(16)7-9-5-6-10(14)8-11(9)15/h5-6,8,12-13,16H,3-4,7H2,1-2H3
InChIKeySMKNCPLUKIWRIU-UHFFFAOYSA-N
MW293.19 g/mol
LogP3.30
Rot. Bonds7

About 3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol

3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol (PubChem CID 79496239) has the molecular formula C13H18Cl2O3 and a molecular weight of 293.19 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol
PubChem CID79496239
Molecular FormulaC13H18Cl2O3
Molecular Weight293.19 g/mol
Exact Mass292.06
IUPAC Name3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H18Cl2O3/c1-3-17-13(18-4-2)12(16)7-9-5-6-10(14)8-11(9)15/h5-6,8,12-13,16H,3-4,7H2,1-2H3
InChIKeySMKNCPLUKIWRIU-UHFFFAOYSA-N
XLogP3.30
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.19
LogP ≤ 53.30
H-Bond Donors ≤ 51
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-(2,4-dichlorophenyl)-3-ethylpentan-2-ol
CID 65148381
3-(2,4-dichlorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79495499
3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol
CID 79495652
1-(2,4-dichlorophenyl)-2,2-diethoxyethanol
CID 114281101
1-(2,4-dichlorophenyl)-3-ethoxy-3-methylbutan-2-ol
CID 116713564
1,3-bis(2,4-dichlorophenyl)propan-2-ol
CID 63410533
1-(2,4-dichlorophenyl)butan-2-ol;methanol
CID 144705825
3-(5-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol
CID 79495370
3-(4-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol
CID 79495756
1-(2,4-dichlorophenyl)pentan-2-ol
CID 60798287
1-(2-chloro-4-methylphenyl)-3-ethoxypentan-2-ol
CID 106867571
1-(2,5-dichlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 116713299

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol?
The IUPAC name of 3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol (CID 79496239) is 3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol?
The canonical SMILES for 3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol is CCOC(OCC)C(O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol?
The InChIKey is SMKNCPLUKIWRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O3/c1-3-17-13(18-4-2)12(16)7-9-5-6-10(14)8-11(9)15/h5-6,8,12-13,16H,3-4,7H2,1-2H3.
What are the key properties of 3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol?
3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol has a molecular weight of 293.19 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol is sourced from PubChem (CID 79496239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).