1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene

C26H18Cl2N2O5 — CID 21120226

IUPAC1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene
SMILESCc1cc(-c2cc([N+](=O)[O-])ccc2Oc2ccc([N+](=O)[O-])cc2-c2ccc(Cl)c(C)c2)ccc1Cl
InChIInChI=1S/C26H18Cl2N2O5/c1-15-11-17(3-7-23(15)27)21-13-19(29(31)32)5-9-25(21)35-26-10-6-20(30(33)34)14-22(26)18-4-8-24(28)16(2)12-18/h3-14H,1-2H3
InChIKeyJAEYKJASYOMEIU-UHFFFAOYSA-N
MW509.35 g/mol
LogP8.55
Rot. Bonds6

About 1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene

1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene (PubChem CID 21120226) has the molecular formula C26H18Cl2N2O5 and a molecular weight of 509.35 g/mol. Its IUPAC name is 1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene
PubChem CID21120226
Molecular FormulaC26H18Cl2N2O5
Molecular Weight509.35 g/mol
Exact Mass508.06
IUPAC Name1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene
SMILESCc1cc(-c2cc([N+](=O)[O-])ccc2Oc2ccc([N+](=O)[O-])cc2-c2ccc(Cl)c(C)c2)ccc1Cl
InChIInChI=1S/C26H18Cl2N2O5/c1-15-11-17(3-7-23(15)27)21-13-19(29(31)32)5-9-25(21)35-26-10-6-20(30(33)34)14-22(26)18-4-8-24(28)16(2)12-18/h3-14H,1-2H3
InChIKeyJAEYKJASYOMEIU-UHFFFAOYSA-N
XLogP8.55
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.35
LogP ≤ 58.55
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

1-chloro-2-methyl-4-nitrobenzene;sulfane
CID 162192887
2-(2,4-dichlorophenyl)-1-[2-(2,4-dichlorophenyl)-4-nitrophenoxy]-4-nitrobenzene
CID 21417787
4-nitro-1-[4-nitro-2-[4-(trifluoromethyl)phenyl]phenoxy]-2-[4-(trifluoromethyl)phenyl]benzene
CID 23344647
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide
CID 144972005
5-[2-(2-methoxyphenoxy)-5-nitrophenyl]-3-methyl-1,2-benzoxazole
CID 175684541
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
2-chloro-4-(2-chloro-4-nitrophenoxy)-5-methylpyridine
CID 83268344
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
2-bromo-1-(2-chloro-4-nitrophenoxy)-4-methylbenzene
CID 29032684
2-(4-chloro-2-methylphenoxy)-5-nitroaniline
CID 62508306

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene?
The IUPAC name of 1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene (CID 21120226) is 1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene?
The canonical SMILES for 1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene is Cc1cc(-c2cc([N+](=O)[O-])ccc2Oc2ccc([N+](=O)[O-])cc2-c2ccc(Cl)c(C)c2)ccc1Cl.
What is the InChIKey of 1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene?
The InChIKey is JAEYKJASYOMEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N2O5/c1-15-11-17(3-7-23(15)27)21-13-19(29(31)32)5-9-25(21)35-26-10-6-20(30(33)34)14-22(26)18-4-8-24(28)16(2)12-18/h3-14H,1-2H3.
What are the key properties of 1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene?
1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene has a molecular weight of 509.35 g/mol, XLogP of 8.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-[2-(4-chloro-3-methylphenyl)-4-nitrophenoxy]-5-nitrophenyl]-2-methylbenzene is sourced from PubChem (CID 21120226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).