2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene

C24H12Cl4N2O5 — CID 21417787

IUPAC2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C24H12Cl4N2O5/c25-13-1-5-17(21(27)9-13)19-11-15(29(31)32)3-7-23(19)35-24-8-4-16(30(33)34)12-20(24)18-6-2-14(26)10-22(18)28/h1-12H
InChIKeyROUFUQPIBFZUGG-UHFFFAOYSA-N
MW550.18 g/mol
LogP9.24
Rot. Bonds6

About 2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene

2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene (PubChem CID 21417787) has the molecular formula C24H12Cl4N2O5 and a molecular weight of 550.18 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene
PubChem CID21417787
Molecular FormulaC24H12Cl4N2O5
Molecular Weight550.18 g/mol
Exact Mass547.95
IUPAC Name2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C24H12Cl4N2O5/c25-13-1-5-17(21(27)9-13)19-11-15(29(31)32)3-7-23(19)35-24-8-4-16(30(33)34)12-20(24)18-6-2-14(26)10-22(18)28/h1-12H
InChIKeyROUFUQPIBFZUGG-UHFFFAOYSA-N
XLogP9.24
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.18
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
4-chloro-5-[2-(4-chloro-2-iodophenoxy)-5-nitrophenyl]-1-methylpyridin-2-one
CID 118137932
4-chloro-2-(2-chloro-4-nitrophenoxy)aniline
CID 67390461
1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene
CID 21120226
2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 114847061
1,2,4-trichloro-5-(2-chloro-4-nitrophenyl)benzene
CID 134628529
2-[4-chloro-2-(2-cyano-4-nitrophenoxy)phenoxy]-5-nitrobenzonitrile
CID 74762646
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
1,3,5-trichloro-2-(2-chloro-5-nitrophenyl)benzene
CID 134630362
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
2-(4-chloro-2-methylphenoxy)-5-nitroaniline
CID 62508306

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene?
The IUPAC name of 2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene (CID 21417787) is 2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene?
The canonical SMILES for 2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene is O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene?
The InChIKey is ROUFUQPIBFZUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl4N2O5/c25-13-1-5-17(21(27)9-13)19-11-15(29(31)32)3-7-23(19)35-24-8-4-16(30(33)34)12-20(24)18-6-2-14(26)10-22(18)28/h1-12H.
What are the key properties of 2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene?
2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene has a molecular weight of 550.18 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene is sourced from PubChem (CID 21417787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).