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

C13H19ClO3 — CID 79495652

IUPAC3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClO3/c1-3-16-13(17-4-2)12(15)9-10-5-7-11(14)8-6-10/h5-8,12-13,15H,3-4,9H2,1-2H3
InChIKeyIGXQTFGBJQTZKX-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.64
Rot. Bonds7

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

3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol (PubChem CID 79495652) has the molecular formula C13H19ClO3 and a molecular weight of 258.75 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol
PubChem CID79495652
Molecular FormulaC13H19ClO3
Molecular Weight258.75 g/mol
Exact Mass258.10
IUPAC Name3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)Cc1ccc(Cl)cc1
InChIInChI=1S/C13H19ClO3/c1-3-16-13(17-4-2)12(15)9-10-5-7-11(14)8-6-10/h5-8,12-13,15H,3-4,9H2,1-2H3
InChIKeyIGXQTFGBJQTZKX-UHFFFAOYSA-N
XLogP2.64
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.64
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

1,1-diethoxy-3-(4-ethylphenyl)propan-2-ol
CID 79495839
3-(4-chlorophenyl)-1,1-diethoxypropan-2-amine
CID 79496455
3-(2,4-dichlorophenyl)-1,1-diethoxypropan-2-ol
CID 79496239
1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 60797754
3-(4-chlorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79496291
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
1,1-diethoxy-3-(3-methylphenyl)propan-2-ol
CID 79496151
1,3-bis(4-chlorophenyl)propan-2-ol
CID 19824078
3-ethoxy-1-(4-ethylphenyl)butan-2-ol
CID 64541532
3-(5-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol
CID 79495370
(2S)-3-chloro-4-(4-chlorophenyl)butan-2-ol
CID 131029128
3-ethoxy-4,4-dimethyl-1-(4-propan-2-ylphenyl)pentan-2-ol
CID 116713429

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol?
The IUPAC name of 3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol (CID 79495652) is 3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol?
The canonical SMILES for 3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol is CCOC(OCC)C(O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol?
The InChIKey is IGXQTFGBJQTZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-3-16-13(17-4-2)12(15)9-10-5-7-11(14)8-6-10/h5-8,12-13,15H,3-4,9H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol?
3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol has a molecular weight of 258.75 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,1-diethoxypropan-2-ol is sourced from PubChem (CID 79495652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).