5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide

C21H14Br2N2O3 — CID 23989159

IUPAC5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIInChI=1S/C21H14Br2N2O3/c1-27-18-7-5-14(23)10-16(18)20(26)24-15-6-8-19-17(11-15)25-21(28-19)12-3-2-4-13(22)9-12/h2-11H,1H3,(H,24,26)
InChIKeyLPLADNHZXXRGIQ-UHFFFAOYSA-N
MW502.16 g/mol
LogP6.28
Rot. Bonds4

About 5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide

5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide (PubChem CID 23989159) has the molecular formula C21H14Br2N2O3 and a molecular weight of 502.16 g/mol. Its IUPAC name is 5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
PubChem CID23989159
Molecular FormulaC21H14Br2N2O3
Molecular Weight502.16 g/mol
Exact Mass499.94
IUPAC Name5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
SMILESCOc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1
InChIInChI=1S/C21H14Br2N2O3/c1-27-18-7-5-14(23)10-16(18)20(26)24-15-6-8-19-17(11-15)25-21(28-19)12-3-2-4-13(22)9-12/h2-11H,1H3,(H,24,26)
InChIKeyLPLADNHZXXRGIQ-UHFFFAOYSA-N
XLogP6.28
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.16
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-methoxy-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1341227
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17092589
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-chloro-2-methoxybenzamide
CID 1395588
5-bromo-2-methoxy-N-[[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 5037584
5-bromo-N-[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 23967983
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2,2-dimethylpropanamide
CID 29244185
N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methoxy-3-methylbenzamide
CID 17128462
5-bromo-2-chloro-N-(2-phenyl-1,3-benzoxazol-5-yl)benzamide
CID 1108422
2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 21212589
2-methoxy-N-[3-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4201345
5-chloro-2-methoxy-N-(2-pyridin-4-yl-1,3-benzoxazol-5-yl)benzamide
CID 1367090
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2,5-dimethoxybenzamide
CID 16848752

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide (CID 23989159) is 5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide is COc1ccc(Br)cc1C(=O)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1.
What is the InChIKey of 5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide?
The InChIKey is LPLADNHZXXRGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2N2O3/c1-27-18-7-5-14(23)10-16(18)20(26)24-15-6-8-19-17(11-15)25-21(28-19)12-3-2-4-13(22)9-12/h2-11H,1H3,(H,24,26).
What are the key properties of 5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide?
5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide has a molecular weight of 502.16 g/mol, XLogP of 6.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide is sourced from PubChem (CID 23989159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).