ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate

C19H20Br2N2O3 — CID 56930066

IUPACethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Br)c(OCc2nc(C)c(C)nc2C)c(Br)c1
InChIInChI=1S/C19H20Br2N2O3/c1-5-25-18(24)7-6-14-8-15(20)19(16(21)9-14)26-10-17-13(4)22-11(2)12(3)23-17/h6-9H,5,10H2,1-4H3/b7-6+
InChIKeyDQEJNTAOSYSKEK-VOTSOKGWSA-N
MW484.19 g/mol
LogP5.08
Rot. Bonds6

About ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate

ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate (PubChem CID 56930066) has the molecular formula C19H20Br2N2O3 and a molecular weight of 484.19 g/mol. Its IUPAC name is ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
PubChem CID56930066
Molecular FormulaC19H20Br2N2O3
Molecular Weight484.19 g/mol
Exact Mass481.98
IUPAC Nameethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(Br)c(OCc2nc(C)c(C)nc2C)c(Br)c1
InChIInChI=1S/C19H20Br2N2O3/c1-5-25-18(24)7-6-14-8-15(20)19(16(21)9-14)26-10-17-13(4)22-11(2)12(3)23-17/h6-9H,5,10H2,1-4H3/b7-6+
InChIKeyDQEJNTAOSYSKEK-VOTSOKGWSA-N
XLogP5.08
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.19
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91686046
ethyl (E)-3-[5-chloro-2-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
CID 56930064
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(3,5-dibromo-4-pyridinyl)prop-2-enoate
CID 68764811
ethyl (E)-3-(3,5-dichloro-4-methoxyphenyl)prop-2-enoate
CID 67390103
ethyl 3-(6-fluoro-5-methyl-3-pyridinyl)prop-2-enoate
CID 169480130
(E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 107739226
ethyl 3-(2-cyanopyrimidin-5-yl)prop-2-enoate
CID 169480203
ethyl 3-(3-bromo-5-methoxyphenyl)prop-2-enoate
CID 78141627
ethyl 3-(3-carbamoyl-5-hydroxyphenyl)prop-2-enoate
CID 54012170
ethyl (E)-3-(2-bromo-4-hydroxyphenyl)prop-2-enoate
CID 118198345

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate (CID 56930066) is ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(Br)c(OCc2nc(C)c(C)nc2C)c(Br)c1.
What is the InChIKey of ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate?
The InChIKey is DQEJNTAOSYSKEK-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H20Br2N2O3/c1-5-25-18(24)7-6-14-8-15(20)19(16(21)9-14)26-10-17-13(4)22-11(2)12(3)23-17/h6-9H,5,10H2,1-4H3/b7-6+.
What are the key properties of ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate?
ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate has a molecular weight of 484.19 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 56930066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).