3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene

C34H28Cl2F6N2O5 — CID 21280080

IUPAC3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene
SMILESCCCCc1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(CCCC)c2-c2ccc(C(F)(F)F)cc2Cl)c1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C34H28Cl2F6N2O5/c1-3-5-7-23-27(43(45)46)13-15-29(31(23)21-11-9-19(17-25(21)35)33(37,38)39)49-30-16-14-28(44(47)48)24(8-6-4-2)32(30)22-12-10-20(18-26(22)36)34(40,41)42/h9-18H,3-8H2,1-2H3
InChIKeyDFJDXLASEIJFHH-UHFFFAOYSA-N
MW729.50 g/mol
LogP12.66
Rot. Bonds12

About 3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene

3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene (PubChem CID 21280080) has the molecular formula C34H28Cl2F6N2O5 and a molecular weight of 729.50 g/mol. Its IUPAC name is 3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene.

Molecular Properties

Compound Name3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene
PubChem CID21280080
Molecular FormulaC34H28Cl2F6N2O5
Molecular Weight729.50 g/mol
Exact Mass728.13
IUPAC Name3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene
SMILESCCCCc1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(CCCC)c2-c2ccc(C(F)(F)F)cc2Cl)c1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C34H28Cl2F6N2O5/c1-3-5-7-23-27(43(45)46)13-15-29(31(23)21-11-9-19(17-25(21)35)33(37,38)39)49-30-16-14-28(44(47)48)24(8-6-4-2)32(30)22-12-10-20(18-26(22)36)34(40,41)42/h9-18H,3-8H2,1-2H3
InChIKeyDFJDXLASEIJFHH-UHFFFAOYSA-N
XLogP12.66
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.50
LogP ≤ 512.66
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-[3-[3-(1-carboxyethoxy)-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrophenoxy]propanoic acid
CID 21280017
(2-chloro-2-oxoethyl) 3-[3-(2-chloro-2-oxoethoxy)carbonyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-6-nitrobenzoate
CID 19087554
1-butyl-2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]hydrazine
CID 12851507
butyl N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitroanilino]carbamate
CID 5488605
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate
CID 57298368
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;2-methylheptan-2-amine
CID 12960259
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
3-[2-chloro-4-(trifluoromethyl)phenoxy]-2-methylsulfonyl-6-nitrobenzaldehyde
CID 123447828
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate
CID 70577757
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene?
The IUPAC name of 3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene (CID 21280080) is 3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene.
What is the SMILES notation for 3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene?
The canonical SMILES for 3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene is CCCCc1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(CCCC)c2-c2ccc(C(F)(F)F)cc2Cl)c1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene?
The InChIKey is DFJDXLASEIJFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2F6N2O5/c1-3-5-7-23-27(43(45)46)13-15-29(31(23)21-11-9-19(17-25(21)35)33(37,38)39)49-30-16-14-28(44(47)48)24(8-6-4-2)32(30)22-12-10-20(18-26(22)36)34(40,41)42/h9-18H,3-8H2,1-2H3.
What are the key properties of 3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene?
3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene has a molecular weight of 729.50 g/mol, XLogP of 12.66, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene is sourced from PubChem (CID 21280080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).