3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol

C13H19ClO4 — CID 171863308

IUPAC3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol
SMILESCCOc1ccc(C(O)C(O)CCl)cc1OCC
InChIInChI=1S/C13H19ClO4/c1-3-17-11-6-5-9(7-12(11)18-4-2)13(16)10(15)8-14/h5-7,10,13,15-16H,3-4,8H2,1-2H3
InChIKeyFVJFRYLFYJLOPE-UHFFFAOYSA-N
MW274.74 g/mol
LogP2.12
Rot. Bonds7

About 3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol

3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol (PubChem CID 171863308) has the molecular formula C13H19ClO4 and a molecular weight of 274.74 g/mol. Its IUPAC name is 3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol
PubChem CID171863308
Molecular FormulaC13H19ClO4
Molecular Weight274.74 g/mol
Exact Mass274.10
IUPAC Name3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol
SMILESCCOc1ccc(C(O)C(O)CCl)cc1OCC
InChIInChI=1S/C13H19ClO4/c1-3-17-11-6-5-9(7-12(11)18-4-2)13(16)10(15)8-14/h5-7,10,13,15-16H,3-4,8H2,1-2H3
InChIKeyFVJFRYLFYJLOPE-UHFFFAOYSA-N
XLogP2.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.74
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol
CID 171863348
1-(3,4-diethoxyphenyl)-2-ethoxybutan-1-ol
CID 116711202
1-(3-ethoxy-4-methoxyphenyl)propane-1,2,3-triol
CID 170819078
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
1-(3-ethoxy-4-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859184
2-amino-1-(3,4-diethoxyphenyl)ethanol
CID 18627975
1-(3,4-diethoxyphenyl)-2-(propylamino)propan-1-ol
CID 82315715
1-(3-ethoxy-4-phenylmethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859110
4-(1-chloro-2-ethylbutyl)-1,2-diethoxybenzene
CID 55199459
(3,4-diethoxyphenyl)-pyrimidin-2-ylmethanol
CID 62790303
1-(3-ethoxy-4-methoxyphenyl)ethanol
CID 59391643
(3-chloro-4-pyridinyl)-(3,4-diethoxyphenyl)methanol
CID 105094409

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol (CID 171863308) is 3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol is CCOc1ccc(C(O)C(O)CCl)cc1OCC.
What is the InChIKey of 3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol?
The InChIKey is FVJFRYLFYJLOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO4/c1-3-17-11-6-5-9(7-12(11)18-4-2)13(16)10(15)8-14/h5-7,10,13,15-16H,3-4,8H2,1-2H3.
What are the key properties of 3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol?
3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol has a molecular weight of 274.74 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171863308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).