1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

C12H17ClO3 — CID 2793898

IUPAC1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
SMILESCOCCc1ccc(OCC(O)CCl)cc1
InChIInChI=1S/C12H17ClO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9H2,1H3
InChIKeyMAVSBQOSROXJQJ-UHFFFAOYSA-N
MW244.72 g/mol
LogP1.85
Rot. Bonds7

About 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol

1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol (PubChem CID 2793898) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
PubChem CID2793898
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol
SMILESCOCCc1ccc(OCC(O)CCl)cc1
InChIInChI=1S/C12H17ClO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9H2,1H3
InChIKeyMAVSBQOSROXJQJ-UHFFFAOYSA-N
XLogP1.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol (CID 2793898) is 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol is COCCc1ccc(OCC(O)CCl)cc1.
What is the InChIKey of 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?
The InChIKey is MAVSBQOSROXJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-15-7-6-10-2-4-12(5-3-10)16-9-11(14)8-13/h2-5,11,14H,6-9H2,1H3.
What are the key properties of 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol?
1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol has a molecular weight of 244.72 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 2793898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).