N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide

C23H19BrN2O4 — CID 1002508

IUPACN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Br)c4)nc3c2)cc1
InChIInChI=1S/C23H19BrN2O4/c1-3-29-17-8-4-14(5-9-17)22(27)25-16-7-11-21-19(13-16)26-23(30-21)15-6-10-20(28-2)18(24)12-15/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeySFEKCGCDOGBWNC-UHFFFAOYSA-N
MW467.32 g/mol
LogP5.92
Rot. Bonds6

About N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide

N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide (PubChem CID 1002508) has the molecular formula C23H19BrN2O4 and a molecular weight of 467.32 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
PubChem CID1002508
Molecular FormulaC23H19BrN2O4
Molecular Weight467.32 g/mol
Exact Mass466.05
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Br)c4)nc3c2)cc1
InChIInChI=1S/C23H19BrN2O4/c1-3-29-17-8-4-14(5-9-17)22(27)25-16-7-11-21-19(13-16)26-23(30-21)15-6-10-20(28-2)18(24)12-15/h4-13H,3H2,1-2H3,(H,25,27)
InChIKeySFEKCGCDOGBWNC-UHFFFAOYSA-N
XLogP5.92
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.32
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-ethoxy-N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23989690
N-[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]-4-butoxybenzamide
CID 3399049
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 3804335
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 667358
N-[[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 2279257
N-[4-[5-[(3,4-dimethoxybenzoyl)amino]-1,3-benzoxazol-2-yl]phenyl]-3,4-dimethoxybenzamide
CID 53356241
N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide;hydrate
CID 21211901
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]carbamothioyl]-4-propan-2-ylbenzamide
CID 43914861
N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-(2-methylpropoxy)benzamide
CID 1015710
4-methoxy-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)benzamide
CID 1326852
N-[[2-(3,5-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-ethoxybenzamide
CID 17104611

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide (CID 1002508) is N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(OC)c(Br)c4)nc3c2)cc1.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide?
The InChIKey is SFEKCGCDOGBWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O4/c1-3-29-17-8-4-14(5-9-17)22(27)25-16-7-11-21-19(13-16)26-23(30-21)15-6-10-20(28-2)18(24)12-15/h4-13H,3H2,1-2H3,(H,25,27).
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide?
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide has a molecular weight of 467.32 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide is sourced from PubChem (CID 1002508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).