methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate

C18H14BrNO6 — CID 67767018

IUPACmethyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
SMILESCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1Br)c1ccccc1C(=O)OC
InChIInChI=1S/C18H14BrNO6/c1-25-17(21)14-6-4-3-5-13(14)15(18(22)26-2)9-11-7-8-12(20(23)24)10-16(11)19/h3-10H,1-2H3/b15-9+
InChIKeyUZQUPMPPIDBORS-OQLLNIDSSA-N
MW420.22 g/mol
LogP3.86
Rot. Bonds5

About methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate

methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate (PubChem CID 67767018) has the molecular formula C18H14BrNO6 and a molecular weight of 420.22 g/mol. Its IUPAC name is methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
PubChem CID67767018
Molecular FormulaC18H14BrNO6
Molecular Weight420.22 g/mol
Exact Mass419.00
IUPAC Namemethyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
SMILESCOC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1Br)c1ccccc1C(=O)OC
InChIInChI=1S/C18H14BrNO6/c1-25-17(21)14-6-4-3-5-13(14)15(18(22)26-2)9-11-7-8-12(20(23)24)10-16(11)19/h3-10H,1-2H3/b15-9+
InChIKeyUZQUPMPPIDBORS-OQLLNIDSSA-N
XLogP3.86
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 54327972
methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
CID 67756121
methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate
CID 54770542
diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
methyl 2-[(2-hydroxy-4-nitrophenyl)carbamoyl]benzoate
CID 108798714
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl (E)-3-(2-bromo-5-nitroanilino)-2-methylprop-2-enoate
CID 67254563
methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate
CID 170498363
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
methyl 2-(3-nitrophenyl)benzoate
CID 11708670

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate?
The IUPAC name of methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate (CID 67767018) is methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate.
What is the SMILES notation for methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate?
The canonical SMILES for methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate is COC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1Br)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate?
The InChIKey is UZQUPMPPIDBORS-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H14BrNO6/c1-25-17(21)14-6-4-3-5-13(14)15(18(22)26-2)9-11-7-8-12(20(23)24)10-16(11)19/h3-10H,1-2H3/b15-9+.
What are the key properties of methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate?
methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate has a molecular weight of 420.22 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate is sourced from PubChem (CID 67767018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).