3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide

C24H21BrN2O3 — CID 73254674

IUPAC3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3nc(-c4ccc(CC)cc4)oc3c2)cc1Br
InChIInChI=1S/C24H21BrN2O3/c1-3-15-5-7-16(8-6-15)24-27-20-11-10-18(14-22(20)30-24)26-23(28)17-9-12-21(29-4-2)19(25)13-17/h5-14H,3-4H2,1-2H3,(H,26,28)
InChIKeyCXGFMVZERPXABF-UHFFFAOYSA-N
MW465.35 g/mol
LogP6.47
Rot. Bonds6

About 3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide

3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide (PubChem CID 73254674) has the molecular formula C24H21BrN2O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide
PubChem CID73254674
Molecular FormulaC24H21BrN2O3
Molecular Weight465.35 g/mol
Exact Mass464.07
IUPAC Name3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3nc(-c4ccc(CC)cc4)oc3c2)cc1Br
InChIInChI=1S/C24H21BrN2O3/c1-3-15-5-7-16(8-6-15)24-27-20-11-10-18(14-22(20)30-24)26-23(28)17-9-12-21(29-4-2)19(25)13-17/h5-14H,3-4H2,1-2H3,(H,26,28)
InChIKeyCXGFMVZERPXABF-UHFFFAOYSA-N
XLogP6.47
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.35
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23989690
3,4,5-triethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1497034
4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 1215968
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 135645663
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide;hydrate
CID 21211873
3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127683
2-ethoxy-N-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]benzamide
CID 9320899
4-ethyl-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 29243131
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508
3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide
CID 40607334
N-(4-benzamidophenyl)-3-bromo-4-ethoxybenzamide
CID 1095399
3,5-diethoxy-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1363581

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide (CID 73254674) is 3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide is CCOc1ccc(C(=O)Nc2ccc3nc(-c4ccc(CC)cc4)oc3c2)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide?
The InChIKey is CXGFMVZERPXABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3/c1-3-15-5-7-16(8-6-15)24-27-20-11-10-18(14-22(20)30-24)26-23(28)17-9-12-21(29-4-2)19(25)13-17/h5-14H,3-4H2,1-2H3,(H,26,28).
What are the key properties of 3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide?
3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide has a molecular weight of 465.35 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide is sourced from PubChem (CID 73254674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).