[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate

C23H17Br2NO6 — CID 2388389

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
SMILESCc1cc(Br)c(OCc2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(Br)c1
InChIInChI=1S/C23H17Br2NO6/c1-14-10-19(24)22(20(25)11-14)31-12-15-2-4-17(5-3-15)23(28)32-13-21(27)16-6-8-18(9-7-16)26(29)30/h2-11H,12-13H2,1H3
InChIKeyRCOPSMUFPHGNHP-UHFFFAOYSA-N
MW563.20 g/mol
LogP6.05
Rot. Bonds8

About [2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate

[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate (PubChem CID 2388389) has the molecular formula C23H17Br2NO6 and a molecular weight of 563.20 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
PubChem CID2388389
Molecular FormulaC23H17Br2NO6
Molecular Weight563.20 g/mol
Exact Mass560.94
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
SMILESCc1cc(Br)c(OCc2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(Br)c1
InChIInChI=1S/C23H17Br2NO6/c1-14-10-19(24)22(20(25)11-14)31-12-15-2-4-17(5-3-15)23(28)32-13-21(27)16-6-8-18(9-7-16)26(29)30/h2-11H,12-13H2,1H3
InChIKeyRCOPSMUFPHGNHP-UHFFFAOYSA-N
XLogP6.05
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.20
LogP ≤ 56.05
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

(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2383767
(4-amino-3-cyano-2-oxopent-3-enyl) 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 5007598
[2-(4-nitrophenyl)-2-oxoethyl] 3-chloro-4-methoxy-5-phenylmethoxybenzoate
CID 4537628
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2357080
[2-(4-nitrophenyl)-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 3310481
prop-2-ynyl 3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzoate
CID 91686011
(Z)-3-[3,5-dibromo-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051431
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
(4-nitrophenyl)methyl 4-[(4-bromophenoxy)methyl]benzoate
CID 126184969
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 4270710
[2-(4-nitrophenyl)-2-oxoethyl] 3-[3-[2-(4-nitrophenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3094936
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 4995377

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate (CID 2388389) is [2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate is Cc1cc(Br)c(OCc2ccc(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc2)c(Br)c1.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
The InChIKey is RCOPSMUFPHGNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Br2NO6/c1-14-10-19(24)22(20(25)11-14)31-12-15-2-4-17(5-3-15)23(28)32-13-21(27)16-6-8-18(9-7-16)26(29)30/h2-11H,12-13H2,1H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate?
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate has a molecular weight of 563.20 g/mol, XLogP of 6.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate is sourced from PubChem (CID 2388389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).