[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

C17H14BrNO6 — CID 9390776

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14BrNO6/c1-2-24-16-8-5-12(9-14(16)19(22)23)17(21)25-10-15(20)11-3-6-13(18)7-4-11/h3-9H,2,10H2,1H3
InChIKeyTYHNDFZQSBFHIC-UHFFFAOYSA-N
MW408.20 g/mol
LogP3.80
Rot. Bonds7

About [2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate

[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (PubChem CID 9390776) has the molecular formula C17H14BrNO6 and a molecular weight of 408.20 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
PubChem CID9390776
Molecular FormulaC17H14BrNO6
Molecular Weight408.20 g/mol
Exact Mass407.00
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14BrNO6/c1-2-24-16-8-5-12(9-14(16)19(22)23)17(21)25-10-15(20)11-3-6-13(18)7-4-11/h3-9H,2,10H2,1H3
InChIKeyTYHNDFZQSBFHIC-UHFFFAOYSA-N
XLogP3.80
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.20
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl] 4-bromobenzoate
CID 1338675
(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate
CID 9390793
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390137
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9388457
[2-(cyclopropylamino)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390119
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904138
1-(4-bromophenyl)-2-(4-chloro-2-nitrophenoxy)ethanone
CID 7991185
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390239
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390256

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate (CID 9390776) is [2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCC(=O)c2ccc(Br)cc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
The InChIKey is TYHNDFZQSBFHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO6/c1-2-24-16-8-5-12(9-14(16)19(22)23)17(21)25-10-15(20)11-3-6-13(18)7-4-11/h3-9H,2,10H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate?
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate has a molecular weight of 408.20 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9390776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).