methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate

C21H17BrN2O3 — CID 18973812

IUPACmethyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(/C=C/c2cc(Br)ccc2OCc2ccccc2)cn1
InChIInChI=1S/C21H17BrN2O3/c1-26-21(25)19-13-23-18(12-24-19)9-7-16-11-17(22)8-10-20(16)27-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3/b9-7+
InChIKeyJMIBZGWHERFCRR-VQHVLOKHSA-N
MW425.28 g/mol
LogP4.78
Rot. Bonds6

About methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate

methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate (PubChem CID 18973812) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate
PubChem CID18973812
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Namemethyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(/C=C/c2cc(Br)ccc2OCc2ccccc2)cn1
InChIInChI=1S/C21H17BrN2O3/c1-26-21(25)19-13-23-18(12-24-19)9-7-16-11-17(22)8-10-20(16)27-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3/b9-7+
InChIKeyJMIBZGWHERFCRR-VQHVLOKHSA-N
XLogP4.78
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499
methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 18973794
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5415702
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42311469
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 6-[2-(5-bromo-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]pyridine-2-carboxylate
CID 58838316
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
(E)-3-(5-bromo-2-methoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
CID 71735015
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
(E)-3-(5-bromo-2-ethoxyphenyl)-1-(2-hydroxy-6-phenylmethoxyphenyl)prop-2-en-1-one
CID 127047361
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
N,N'-bis[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]nonanediamide
CID 51062342

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate (CID 18973812) is methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate is COC(=O)c1cnc(/C=C/c2cc(Br)ccc2OCc2ccccc2)cn1.
What is the InChIKey of methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate?
The InChIKey is JMIBZGWHERFCRR-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-26-21(25)19-13-23-18(12-24-19)9-7-16-11-17(22)8-10-20(16)27-14-15-5-3-2-4-6-15/h2-13H,14H2,1H3/b9-7+.
What are the key properties of methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate?
methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate has a molecular weight of 425.28 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-(5-bromo-2-phenylmethoxyphenyl)ethenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 18973812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).