[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate

C20H12Br2N2O7S — CID 19205212

IUPAC[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate
SMILESCOc1cc(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C20H12Br2N2O7S/c1-30-17-8-11(2-4-12-5-6-13(23(26)27)9-15(12)24(28)29)3-7-16(17)31-20(25)18-10-14(21)19(22)32-18/h2-10H,1H3/b4-2+
InChIKeyJOKJSBHRJSLGLO-DUXPYHPUSA-N
MW584.20 g/mol
LogP6.49
Rot. Bonds7

About [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate

[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 19205212) has the molecular formula C20H12Br2N2O7S and a molecular weight of 584.20 g/mol. Its IUPAC name is [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID19205212
Molecular FormulaC20H12Br2N2O7S
Molecular Weight584.20 g/mol
Exact Mass581.87
IUPAC Name[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate
SMILESCOc1cc(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C20H12Br2N2O7S/c1-30-17-8-11(2-4-12-5-6-13(23(26)27)9-15(12)24(28)29)3-7-16(17)31-20(25)18-10-14(21)19(22)32-18/h2-10H,1H3/b4-2+
InChIKeyJOKJSBHRJSLGLO-DUXPYHPUSA-N
XLogP6.49
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.20
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
CID 19166102
[4-[2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 23962809
[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19171712
1,2-dimethoxy-4-[2-[3-[2-(2-nitrophenyl)ethenyl]-5-[2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 154194561
1-[2-(2,4-dimethoxyphenyl)ethenyl]-2,4-dinitrobenzene
CID 4178347
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908
[2-methoxy-4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 3-nitrobenzoate
CID 5350818
(E)-3-(2,4-dinitrophenyl)-1-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 90228050
[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 4506105
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,3-dimethoxybenzene
CID 6263432
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4711343

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate (CID 19205212) is [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate is COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is JOKJSBHRJSLGLO-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H12Br2N2O7S/c1-30-17-8-11(2-4-12-5-6-13(23(26)27)9-15(12)24(28)29)3-7-16(17)31-20(25)18-10-14(21)19(22)32-18/h2-10H,1H3/b4-2+.
What are the key properties of [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate?
[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 584.20 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 19205212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).