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

C10H13ClO3 — CID 10420893

IUPAC2-chloro-1-(4-methoxyphenyl)propane-1,3-diol
SMILESCOc1ccc(C(O)C(Cl)CO)cc1
InChIInChI=1S/C10H13ClO3/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6H2,1H3
InChIKeyXLCIIYDQKWPMNM-UHFFFAOYSA-N
MW216.66 g/mol
LogP1.33
Rot. Bonds4

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

2-chloro-1-(4-methoxyphenyl)propane-1,3-diol (PubChem CID 10420893) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is 2-chloro-1-(4-methoxyphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-chloro-1-(4-methoxyphenyl)propane-1,3-diol
PubChem CID10420893
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name2-chloro-1-(4-methoxyphenyl)propane-1,3-diol
SMILESCOc1ccc(C(O)C(Cl)CO)cc1
InChIInChI=1S/C10H13ClO3/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6H2,1H3
InChIKeyXLCIIYDQKWPMNM-UHFFFAOYSA-N
XLogP1.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(4-methoxyphenyl)propane-1,3-diol
CID 66204933
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
chloro-(4-methoxyphenyl)methanol
CID 130923369
(3R)-2-chloro-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 140981337
(2R)-2-fluoro-2-(4-methoxyphenyl)ethanol
CID 130626363
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
(1S,2S)-2-amino-1,2-bis(4-methoxyphenyl)ethanol
CID 90478708
(1R,2S)-2-amino-1,2-bis(4-methoxyphenyl)ethanol
CID 10707410
2-azido-1-(4-methoxyphenyl)propane-1,3-diol
CID 121485278
N-[(1S,2S)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411973
N-[(1S,2R)-1,3-dihydroxy-1-(4-methoxyphenyl)propan-2-yl]acetamide
CID 129411974
2-(2-methoxyphenyl)-1-(4-methoxyphenyl)propane-1,3-diol
CID 164900088

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-methoxyphenyl)propane-1,3-diol?
The IUPAC name of 2-chloro-1-(4-methoxyphenyl)propane-1,3-diol (CID 10420893) is 2-chloro-1-(4-methoxyphenyl)propane-1,3-diol.
What is the SMILES notation for 2-chloro-1-(4-methoxyphenyl)propane-1,3-diol?
The canonical SMILES for 2-chloro-1-(4-methoxyphenyl)propane-1,3-diol is COc1ccc(C(O)C(Cl)CO)cc1.
What is the InChIKey of 2-chloro-1-(4-methoxyphenyl)propane-1,3-diol?
The InChIKey is XLCIIYDQKWPMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6H2,1H3.
What are the key properties of 2-chloro-1-(4-methoxyphenyl)propane-1,3-diol?
2-chloro-1-(4-methoxyphenyl)propane-1,3-diol has a molecular weight of 216.66 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-methoxyphenyl)propane-1,3-diol is sourced from PubChem (CID 10420893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).