2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole

C16H20ClNO3 — CID 65179824

IUPAC2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole
SMILESCCOc1ccc(-c2cnc(CCCCl)o2)cc1OCC
InChIInChI=1S/C16H20ClNO3/c1-3-19-13-8-7-12(10-14(13)20-4-2)15-11-18-16(21-15)6-5-9-17/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeySKMQKOUWGYGUNO-UHFFFAOYSA-N
MW309.79 g/mol
LogP4.31
Rot. Bonds8

About 2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole

2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole (PubChem CID 65179824) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is 2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole
PubChem CID65179824
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole
SMILESCCOc1ccc(-c2cnc(CCCCl)o2)cc1OCC
InChIInChI=1S/C16H20ClNO3/c1-3-19-13-8-7-12(10-14(13)20-4-2)15-11-18-16(21-15)6-5-9-17/h7-8,10-11H,3-6,9H2,1-2H3
InChIKeySKMQKOUWGYGUNO-UHFFFAOYSA-N
XLogP4.31
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole?
The IUPAC name of 2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole (CID 65179824) is 2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole?
The canonical SMILES for 2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole is CCOc1ccc(-c2cnc(CCCCl)o2)cc1OCC.
What is the InChIKey of 2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole?
The InChIKey is SKMQKOUWGYGUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-3-19-13-8-7-12(10-14(13)20-4-2)15-11-18-16(21-15)6-5-9-17/h7-8,10-11H,3-6,9H2,1-2H3.
What are the key properties of 2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole?
2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole has a molecular weight of 309.79 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-5-(3,4-diethoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 65179824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).