3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide

C24H21BrN2O4 — CID 23989690

IUPAC3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCCOc1ccc(-c2nc3cc(NC(=O)c4ccc(OCC)c(Br)c4)ccc3o2)cc1
InChIInChI=1S/C24H21BrN2O4/c1-3-29-18-9-5-15(6-10-18)24-27-20-14-17(8-12-22(20)31-24)26-23(28)16-7-11-21(30-4-2)19(25)13-16/h5-14H,3-4H2,1-2H3,(H,26,28)
InChIKeyQVIMMSBXURSKKR-UHFFFAOYSA-N
MW481.35 g/mol
LogP6.31
Rot. Bonds7

About 3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide

3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide (PubChem CID 23989690) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
PubChem CID23989690
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC Name3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
SMILESCCOc1ccc(-c2nc3cc(NC(=O)c4ccc(OCC)c(Br)c4)ccc3o2)cc1
InChIInChI=1S/C24H21BrN2O4/c1-3-29-18-9-5-15(6-10-18)24-27-20-14-17(8-12-22(20)31-24)26-23(28)16-7-11-21(30-4-2)19(25)13-16/h5-14H,3-4H2,1-2H3,(H,26,28)
InChIKeyQVIMMSBXURSKKR-UHFFFAOYSA-N
XLogP6.31
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508
3-bromo-4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-6-yl]benzamide
CID 73254674
3-bromo-4-ethoxy-N-[[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 17127683
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 3804335
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241
N-[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 135645663
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide
CID 3399049
3,4,5-triethoxy-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23742080
3,4,5-triethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1497034
N-[[4-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-bromo-4-ethoxybenzamide;hydrate
CID 21211873
4-ethoxy-N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]-3-nitrobenzamide
CID 1215968
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide (CID 23989690) is 3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide is CCOc1ccc(-c2nc3cc(NC(=O)c4ccc(OCC)c(Br)c4)ccc3o2)cc1.
What is the InChIKey of 3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
The InChIKey is QVIMMSBXURSKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c1-3-29-18-9-5-15(6-10-18)24-27-20-14-17(8-12-22(20)31-24)26-23(28)16-7-11-21(30-4-2)19(25)13-16/h5-14H,3-4H2,1-2H3,(H,26,28).
What are the key properties of 3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide?
3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide has a molecular weight of 481.35 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide is sourced from PubChem (CID 23989690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).