3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene

C30H20Cl2F6N2O5 — CID 88776056

IUPAC3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCCc1cc([N+](=O)[O-])c(-c2ccc(C(F)(F)F)cc2)c(Cl)c1Oc1c(CC)cc([N+](=O)[O-])c(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C30H20Cl2F6N2O5/c1-3-15-13-21(39(41)42)23(17-5-9-19(10-6-17)29(33,34)35)25(31)27(15)45-28-16(4-2)14-22(40(43)44)24(26(28)32)18-7-11-20(12-8-18)30(36,37)38/h5-14H,3-4H2,1-2H3
InChIKeyYWVSXQHFFARMBM-UHFFFAOYSA-N
MW673.39 g/mol
LogP11.10
Rot. Bonds8

About 3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene

3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 88776056) has the molecular formula C30H20Cl2F6N2O5 and a molecular weight of 673.39 g/mol. Its IUPAC name is 3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene
PubChem CID88776056
Molecular FormulaC30H20Cl2F6N2O5
Molecular Weight673.39 g/mol
Exact Mass672.07
IUPAC Name3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCCc1cc([N+](=O)[O-])c(-c2ccc(C(F)(F)F)cc2)c(Cl)c1Oc1c(CC)cc([N+](=O)[O-])c(-c2ccc(C(F)(F)F)cc2)c1Cl
InChIInChI=1S/C30H20Cl2F6N2O5/c1-3-15-13-21(39(41)42)23(17-5-9-19(10-6-17)29(33,34)35)25(31)27(15)45-28-16(4-2)14-22(40(43)44)24(26(28)32)18-7-11-20(12-8-18)30(36,37)38/h5-14H,3-4H2,1-2H3
InChIKeyYWVSXQHFFARMBM-UHFFFAOYSA-N
XLogP11.10
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.39
LogP ≤ 511.10
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-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 119024808
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
1,3-dimethyl-5-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 67485659
diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate
CID 86621669
[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 126123923
3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 4770149
1,2,3,4,5-pentachloro-6-[4-(trifluoromethyl)phenyl]benzene
CID 118809445
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene
CID 21280080
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 88626960

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene (CID 88776056) is 3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene is CCc1cc([N+](=O)[O-])c(-c2ccc(C(F)(F)F)cc2)c(Cl)c1Oc1c(CC)cc([N+](=O)[O-])c(-c2ccc(C(F)(F)F)cc2)c1Cl.
What is the InChIKey of 3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is YWVSXQHFFARMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2F6N2O5/c1-3-15-13-21(39(41)42)23(17-5-9-19(10-6-17)29(33,34)35)25(31)27(15)45-28-16(4-2)14-22(40(43)44)24(26(28)32)18-7-11-20(12-8-18)30(36,37)38/h5-14H,3-4H2,1-2H3.
What are the key properties of 3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene?
3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 673.39 g/mol, XLogP of 11.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[2-chloro-6-ethyl-4-nitro-3-[4-(trifluoromethyl)phenyl]phenoxy]-1-ethyl-5-nitro-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 88776056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).