(3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate

C17H12BrNO4 — CID 17011041

IUPAC(3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)Oc3cccc(Br)c3)no2)cc1
InChIInChI=1S/C17H12BrNO4/c1-21-13-7-5-11(6-8-13)16-10-15(19-23-16)17(20)22-14-4-2-3-12(18)9-14/h2-10H,1H3
InChIKeyDNUTUCJAIYVLSW-UHFFFAOYSA-N
MW374.19 g/mol
LogP4.33
Rot. Bonds4

About (3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate

(3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate (PubChem CID 17011041) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is (3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name(3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate
PubChem CID17011041
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC Name(3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)Oc3cccc(Br)c3)no2)cc1
InChIInChI=1S/C17H12BrNO4/c1-21-13-7-5-11(6-8-13)16-10-15(19-23-16)17(20)22-14-4-2-3-12(18)9-14/h2-10H,1H3
InChIKeyDNUTUCJAIYVLSW-UHFFFAOYSA-N
XLogP4.33
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.19
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 17011718
(3-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate
CID 117215012
5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl chloride
CID 43840572
(4-methoxyphenyl) 5-thiophen-2-yl-1,2-oxazole-3-carboxylate
CID 17011461
N-(4-bromophenyl)-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 17252843
3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1,2-oxazole
CID 58157241
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047
5-(4-methoxyphenyl)-N-(2-phenoxyethyl)-1,2-oxazole-3-carboxamide
CID 73254015
3,5-bis(4-methoxyphenyl)-1,2-oxazole
CID 10956920
N-benzyl-5-(4-methoxyphenyl)-N-methyl-1,2-oxazole-3-carboxamide
CID 6621305
2-O-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 16870041
N-butyl-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 3244327

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of (3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate (CID 17011041) is (3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for (3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for (3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate is COc1ccc(-c2cc(C(=O)Oc3cccc(Br)c3)no2)cc1.
What is the InChIKey of (3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is DNUTUCJAIYVLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4/c1-21-13-7-5-11(6-8-13)16-10-15(19-23-16)17(20)22-14-4-2-3-12(18)9-14/h2-10H,1H3.
What are the key properties of (3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate?
(3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate has a molecular weight of 374.19 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 17011041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).