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

C17H12BrNO4 — CID 17011718

IUPAC(2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)Oc3ccccc3Br)no2)cc1
InChIInChI=1S/C17H12BrNO4/c1-21-12-8-6-11(7-9-12)16-10-14(19-23-16)17(20)22-15-5-3-2-4-13(15)18/h2-10H,1H3
InChIKeyHNXFZFBVFOYUCN-UHFFFAOYSA-N
MW374.19 g/mol
LogP4.33
Rot. Bonds4

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

(2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate (PubChem CID 17011718) has the molecular formula C17H12BrNO4 and a molecular weight of 374.19 g/mol. Its IUPAC name is (2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Name(2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate
PubChem CID17011718
Molecular FormulaC17H12BrNO4
Molecular Weight374.19 g/mol
Exact Mass372.99
IUPAC Name(2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)Oc3ccccc3Br)no2)cc1
InChIInChI=1S/C17H12BrNO4/c1-21-12-8-6-11(7-9-12)16-10-14(19-23-16)17(20)22-15-5-3-2-4-13(15)18/h2-10H,1H3
InChIKeyHNXFZFBVFOYUCN-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

(3-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 17011041
5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl chloride
CID 43840572
(2-bromophenyl) 5-amino-1,2-oxazole-3-carboxylate
CID 117215005
(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
methyl 5-(2-bromophenyl)-1,2-oxazole-3-carboxylate
CID 57362719
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-methoxy-5-[(4-phenylphenyl)iminomethyl]phenyl] 5-phenyl-1,2-oxazole-3-carboxylate
CID 56971064
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
CID 43843751
N'-[2-(4-methoxyphenyl)acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide
CID 39432381
2-O-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 16870041

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of (2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate (CID 17011718) is (2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for (2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for (2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate is COc1ccc(-c2cc(C(=O)Oc3ccccc3Br)no2)cc1.
What is the InChIKey of (2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate?
The InChIKey is HNXFZFBVFOYUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrNO4/c1-21-12-8-6-11(7-9-12)16-10-14(19-23-16)17(20)22-15-5-3-2-4-13(15)18/h2-10H,1H3.
What are the key properties of (2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate?
(2-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 (2-bromophenyl) 5-(4-methoxyphenyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 17011718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).