4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole

C17H16BrNO3 — CID 46934186

IUPAC4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole
SMILESBrCCCOc1cccc2oc(COc3ccccc3)nc12
InChIInChI=1S/C17H16BrNO3/c18-10-5-11-20-14-8-4-9-15-17(14)19-16(22-15)12-21-13-6-2-1-3-7-13/h1-4,6-9H,5,10-12H2
InChIKeyFRVVFWUNUAFMIQ-UHFFFAOYSA-N
MW362.22 g/mol
LogP4.57
Rot. Bonds7

About 4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole

4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole (PubChem CID 46934186) has the molecular formula C17H16BrNO3 and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole
PubChem CID46934186
Molecular FormulaC17H16BrNO3
Molecular Weight362.22 g/mol
Exact Mass361.03
IUPAC Name4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole
SMILESBrCCCOc1cccc2oc(COc3ccccc3)nc12
InChIInChI=1S/C17H16BrNO3/c18-10-5-11-20-14-8-4-9-15-17(14)19-16(22-15)12-21-13-6-2-1-3-7-13/h1-4,6-9H,5,10-12H2
InChIKeyFRVVFWUNUAFMIQ-UHFFFAOYSA-N
XLogP4.57
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole?
The IUPAC name of 4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole (CID 46934186) is 4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole.
What is the SMILES notation for 4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole?
The canonical SMILES for 4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole is BrCCCOc1cccc2oc(COc3ccccc3)nc12.
What is the InChIKey of 4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole?
The InChIKey is FRVVFWUNUAFMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3/c18-10-5-11-20-14-8-4-9-15-17(14)19-16(22-15)12-21-13-6-2-1-3-7-13/h1-4,6-9H,5,10-12H2.
What are the key properties of 4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole?
4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole has a molecular weight of 362.22 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromopropoxy)-2-(phenoxymethyl)-1,3-benzoxazole is sourced from PubChem (CID 46934186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).