4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole

C13H9BrClNO2 — CID 154709695

IUPAC4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole
SMILESCOc1onc(-c2ccc(Cl)cc2)c1CC#CBr
InChIInChI=1S/C13H9BrClNO2/c1-17-13-11(3-2-8-14)12(16-18-13)9-4-6-10(15)7-5-9/h4-7H,3H2,1H3
InChIKeyBQGUYQULNURAIL-UHFFFAOYSA-N
MW326.58 g/mol
LogP3.90
Rot. Bonds3

About 4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole

4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole (PubChem CID 154709695) has the molecular formula C13H9BrClNO2 and a molecular weight of 326.58 g/mol. Its IUPAC name is 4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole.

Molecular Properties

Compound Name4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole
PubChem CID154709695
Molecular FormulaC13H9BrClNO2
Molecular Weight326.58 g/mol
Exact Mass324.95
IUPAC Name4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole
SMILESCOc1onc(-c2ccc(Cl)cc2)c1CC#CBr
InChIInChI=1S/C13H9BrClNO2/c1-17-13-11(3-2-8-14)12(16-18-13)9-4-6-10(15)7-5-9/h4-7H,3H2,1H3
InChIKeyBQGUYQULNURAIL-UHFFFAOYSA-N
XLogP3.90
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)-5-methoxy-4-prop-2-ynyl-1,2-oxazole
CID 154711220
[3-(4-chlorophenyl)-4-ethyl-1,2-oxazol-5-yl]methanamine
CID 83850903
[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2-oxazol-4-yl]methanol
CID 131867227
[5-(4-chlorophenyl)-3-(3-methoxyphenyl)-1,2-oxazol-4-yl]methanol
CID 131868442
[5-(4-chlorophenyl)-3-phenyl-1,2-oxazol-4-yl]methanol
CID 131868430
4,5-dichloro-3-(4-methoxyphenyl)-1,2-oxazole
CID 131867696
[3-(4-chlorophenyl)-5-(3,4-dichlorophenyl)-1,2-oxazol-4-yl]methanol
CID 131867191
[5-(2-bromophenyl)-3-(4-chlorophenyl)-1,2-oxazol-4-yl]methanol
CID 131868413
2-bromo-1-[3-(4-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 46741259
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888655
ethyl 4-(4-chlorobenzoyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 132531249
5,6-bis(4-chlorophenyl)-3-methoxy-1,2,4-triazine
CID 3053063

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole?
The IUPAC name of 4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole (CID 154709695) is 4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole.
What is the SMILES notation for 4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole?
The canonical SMILES for 4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole is COc1onc(-c2ccc(Cl)cc2)c1CC#CBr.
What is the InChIKey of 4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole?
The InChIKey is BQGUYQULNURAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClNO2/c1-17-13-11(3-2-8-14)12(16-18-13)9-4-6-10(15)7-5-9/h4-7H,3H2,1H3.
What are the key properties of 4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole?
4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole has a molecular weight of 326.58 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-2-ynyl)-3-(4-chlorophenyl)-5-methoxy-1,2-oxazole is sourced from PubChem (CID 154709695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).