2-chloro-3-(1-methoxy-3-phenylpropyl)oxane

C15H21ClO2 — CID 134831611

IUPAC2-chloro-3-(1-methoxy-3-phenylpropyl)oxane
SMILESCOC(CCc1ccccc1)C1CCCOC1Cl
InChIInChI=1S/C15H21ClO2/c1-17-14(13-8-5-11-18-15(13)16)10-9-12-6-3-2-4-7-12/h2-4,6-7,13-15H,5,8-11H2,1H3
InChIKeyKOERDHGTWUZLDW-UHFFFAOYSA-N
MW268.78 g/mol
LogP3.63
Rot. Bonds5

About 2-chloro-3-(1-methoxy-3-phenylpropyl)oxane

2-chloro-3-(1-methoxy-3-phenylpropyl)oxane (PubChem CID 134831611) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 2-chloro-3-(1-methoxy-3-phenylpropyl)oxane.

Molecular Properties

Compound Name2-chloro-3-(1-methoxy-3-phenylpropyl)oxane
PubChem CID134831611
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name2-chloro-3-(1-methoxy-3-phenylpropyl)oxane
SMILESCOC(CCc1ccccc1)C1CCCOC1Cl
InChIInChI=1S/C15H21ClO2/c1-17-14(13-8-5-11-18-15(13)16)10-9-12-6-3-2-4-7-12/h2-4,6-7,13-15H,5,8-11H2,1H3
InChIKeyKOERDHGTWUZLDW-UHFFFAOYSA-N
XLogP3.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-chloro-3-(1-methoxy-3-phenylpropyl)oxane?
The IUPAC name of 2-chloro-3-(1-methoxy-3-phenylpropyl)oxane (CID 134831611) is 2-chloro-3-(1-methoxy-3-phenylpropyl)oxane.
What is the SMILES notation for 2-chloro-3-(1-methoxy-3-phenylpropyl)oxane?
The canonical SMILES for 2-chloro-3-(1-methoxy-3-phenylpropyl)oxane is COC(CCc1ccccc1)C1CCCOC1Cl.
What is the InChIKey of 2-chloro-3-(1-methoxy-3-phenylpropyl)oxane?
The InChIKey is KOERDHGTWUZLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-17-14(13-8-5-11-18-15(13)16)10-9-12-6-3-2-4-7-12/h2-4,6-7,13-15H,5,8-11H2,1H3.
What are the key properties of 2-chloro-3-(1-methoxy-3-phenylpropyl)oxane?
2-chloro-3-(1-methoxy-3-phenylpropyl)oxane has a molecular weight of 268.78 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1-methoxy-3-phenylpropyl)oxane is sourced from PubChem (CID 134831611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).