2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole

C18H13BrN2O2 — CID 91674889

IUPAC2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1Br
InChIInChI=1S/C18H13BrN2O2/c1-22-16-6-4-12(10-14(16)19)18-20-15-11-13(5-7-17(15)23-18)21-8-2-3-9-21/h2-11H,1H3
InChIKeyDCDXOFPRZBBDKT-UHFFFAOYSA-N
MW369.22 g/mol
LogP5.06
Rot. Bonds3

About 2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole

2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole (PubChem CID 91674889) has the molecular formula C18H13BrN2O2 and a molecular weight of 369.22 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole
PubChem CID91674889
Molecular FormulaC18H13BrN2O2
Molecular Weight369.22 g/mol
Exact Mass368.02
IUPAC Name2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole
SMILESCOc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1Br
InChIInChI=1S/C18H13BrN2O2/c1-22-16-6-4-12(10-14(16)19)18-20-15-11-13(5-7-17(15)23-18)21-8-2-3-9-21/h2-11H,1H3
InChIKeyDCDXOFPRZBBDKT-UHFFFAOYSA-N
XLogP5.06
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.22
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole
CID 91674882
2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-6-amine
CID 54910238
2-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]isoindole-1,3-dione
CID 168518766
5-bromo-2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazole
CID 169336974
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 667358
2-(3,4-dimethoxyphenyl)-5-methyl-1,3-benzoxazole
CID 3159469
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
5-chloro-2-(3-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677456
2-(3-bromo-4-methoxyphenyl)-4,5-dimethyl-1,3-oxazole
CID 82489418
2-(4-pyrrol-1-ylphenyl)-1,3-benzoxazole
CID 91677444
2-(3-bromo-4-ethoxyphenyl)-1,3-benzoxazol-5-amine
CID 91673892
4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine
CID 50881708

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole (CID 91674889) is 2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole is COc1ccc(-c2nc3cc(-n4cccc4)ccc3o2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole?
The InChIKey is DCDXOFPRZBBDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN2O2/c1-22-16-6-4-12(10-14(16)19)18-20-15-11-13(5-7-17(15)23-18)21-8-2-3-9-21/h2-11H,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole?
2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole has a molecular weight of 369.22 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-5-pyrrol-1-yl-1,3-benzoxazole is sourced from PubChem (CID 91674889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).