3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol

C11H15ClO4 — CID 171863348

IUPAC3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol
SMILESCCOc1cc(C(O)C(O)CCl)ccc1O
InChIInChI=1S/C11H15ClO4/c1-2-16-10-5-7(3-4-8(10)13)11(15)9(14)6-12/h3-5,9,11,13-15H,2,6H2,1H3
InChIKeyGLYSYLOMWWQNBB-UHFFFAOYSA-N
MW246.69 g/mol
LogP1.42
Rot. Bonds5

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

3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol (PubChem CID 171863348) has the molecular formula C11H15ClO4 and a molecular weight of 246.69 g/mol. Its IUPAC name is 3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol
PubChem CID171863348
Molecular FormulaC11H15ClO4
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC Name3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol
SMILESCCOc1cc(C(O)C(O)CCl)ccc1O
InChIInChI=1S/C11H15ClO4/c1-2-16-10-5-7(3-4-8(10)13)11(15)9(14)6-12/h3-5,9,11,13-15H,2,6H2,1H3
InChIKeyGLYSYLOMWWQNBB-UHFFFAOYSA-N
XLogP1.42
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(3,4-diethoxyphenyl)propane-1,2-diol
CID 171863308
3-chloro-1-(4-hydroxy-3-phenylmethoxyphenyl)propane-1,2-diol
CID 171863217
2-[(3-ethoxy-4-hydroxyphenyl)-hydroxymethyl]pentanoic acid
CID 83043577
4-amino-2-ethoxyphenol
CID 12856010
5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
CID 171863361
1-(3-ethoxy-4-methoxyphenyl)propane-1,2,3-triol
CID 170819078
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
2-ethoxy-4-[(Z)-1-hydroxydec-7-enyl]phenol
CID 172611452
(1R)-1,2-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 56838657
N-[1-(3-ethoxy-4-hydroxyphenyl)-2-methylpropyl]acetamide
CID 58190079
4-[(1R)-1-aminopentyl]-2-ethoxyphenol;hydrochloride
CID 171200829
4-[(1R)-1-aminohexyl]-2-ethoxyphenol
CID 171200830

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol (CID 171863348) is 3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol is CCOc1cc(C(O)C(O)CCl)ccc1O.
What is the InChIKey of 3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol?
The InChIKey is GLYSYLOMWWQNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4/c1-2-16-10-5-7(3-4-8(10)13)11(15)9(14)6-12/h3-5,9,11,13-15H,2,6H2,1H3.
What are the key properties of 3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol?
3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol has a molecular weight of 246.69 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol is sourced from PubChem (CID 171863348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).