2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide

C21H20BrClN2O4 — CID 39902492

IUPAC2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=C/c2nc3cc(Cl)ccc3o2)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C21H20BrClN2O4/c1-4-27-18-10-13(9-15(22)21(18)28-12-20(26)25(2)3)5-8-19-24-16-11-14(23)6-7-17(16)29-19/h5-11H,4,12H2,1-3H3/b8-5+
InChIKeyLFBOCTXEFCAXHB-VMPITWQZSA-N
MW479.76 g/mol
LogP5.28
Rot. Bonds7

About 2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide

2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide (PubChem CID 39902492) has the molecular formula C21H20BrClN2O4 and a molecular weight of 479.76 g/mol. Its IUPAC name is 2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
PubChem CID39902492
Molecular FormulaC21H20BrClN2O4
Molecular Weight479.76 g/mol
Exact Mass478.03
IUPAC Name2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide
SMILESCCOc1cc(/C=C/c2nc3cc(Cl)ccc3o2)cc(Br)c1OCC(=O)N(C)C
InChIInChI=1S/C21H20BrClN2O4/c1-4-27-18-10-13(9-15(22)21(18)28-12-20(26)25(2)3)5-8-19-24-16-11-14(23)6-7-17(16)29-19/h5-11H,4,12H2,1-3H3/b8-5+
InChIKeyLFBOCTXEFCAXHB-VMPITWQZSA-N
XLogP5.28
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.76
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenol
CID 135556574
2-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-2-ethoxyphenoxy]-N-phenylacetamide
CID 16555336
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-chloro-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 6213138
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]pyridine-2-carboxamide
CID 6893167
tert-butyl N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]carbamate
CID 2692487
2-[2-bromo-6-ethoxy-4-[(E)-[ethyl-(4-methylphenyl)hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 43012267
2-[2-bromo-6-ethoxy-4-[(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)iminomethyl]phenoxy]-N,N-dimethylacetamide
CID 4587259
2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-bromo-6-ethoxyphenoxy]acetamide
CID 17437785
2-[4-(2-aminopropyl)-2-bromo-6-ethoxyphenoxy]-N,N-dimethylacetamide
CID 60906449
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 6909100
4-amino-N-[[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 2663510
(4Z)-4-[(3-bromo-5-ethoxy-4-phenacyloxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670399

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide (CID 39902492) is 2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide is CCOc1cc(/C=C/c2nc3cc(Cl)ccc3o2)cc(Br)c1OCC(=O)N(C)C.
What is the InChIKey of 2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide?
The InChIKey is LFBOCTXEFCAXHB-VMPITWQZSA-N. The full InChI is InChI=1S/C21H20BrClN2O4/c1-4-27-18-10-13(9-15(22)21(18)28-12-20(26)25(2)3)5-8-19-24-16-11-14(23)6-7-17(16)29-19/h5-11H,4,12H2,1-3H3/b8-5+.
What are the key properties of 2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide?
2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide has a molecular weight of 479.76 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-6-ethoxyphenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 39902492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).