(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

C32H14Cl4F6N2O11 — CID 19087554

IUPAC(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
SMILESO=C(Cl)COC(=O)c1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(C(=O)OCC(=O)Cl)c2-c2ccc(C(F)(F)F)cc2Cl)c1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C32H14Cl4F6N2O11/c33-17-9-13(31(37,38)39)1-3-15(17)25-21(7-5-19(43(49)50)27(25)29(47)53-11-23(35)45)55-22-8-6-20(44(51)52)28(30(48)54-12-24(36)46)26(22)16-4-2-14(10-18(16)34)32(40,41)42/h1-10H,11-12H2
InChIKeySQTWFDHYDQOZBW-UHFFFAOYSA-N
MW858.27 g/mol
LogP9.82
Rot. Bonds12

About (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

(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 (PubChem CID 19087554) has the molecular formula C32H14Cl4F6N2O11 and a molecular weight of 858.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19087554
Molecular FormulaC32H14Cl4F6N2O11
Molecular Weight858.27 g/mol
Exact Mass855.93
IUPAC Name(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
SMILESO=C(Cl)COC(=O)c1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(C(=O)OCC(=O)Cl)c2-c2ccc(C(F)(F)F)cc2Cl)c1-c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C32H14Cl4F6N2O11/c33-17-9-13(31(37,38)39)1-3-15(17)25-21(7-5-19(43(49)50)27(25)29(47)53-11-23(35)45)55-22-8-6-20(44(51)52)28(30(48)54-12-24(36)46)26(22)16-4-2-14(10-18(16)34)32(40,41)42/h1-10H,11-12H2
InChIKeySQTWFDHYDQOZBW-UHFFFAOYSA-N
XLogP9.82
TPSA182.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.27
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene
CID 21280080
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
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280
4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl chloride
CID 19828951
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19087524
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate
CID 19932401
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402
[3,5-dichloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 126123923
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(Cl)COC(=O)c1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(C(=O)OCC(=O)Cl)c2-c2ccc(C(F)(F)F)cc2Cl)c1-c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of (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?
The InChIKey is SQTWFDHYDQOZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14Cl4F6N2O11/c33-17-9-13(31(37,38)39)1-3-15(17)25-21(7-5-19(43(49)50)27(25)29(47)53-11-23(35)45)55-22-8-6-20(44(51)52)28(30(48)54-12-24(36)46)26(22)16-4-2-14(10-18(16)34)32(40,41)42/h1-10H,11-12H2.
What are the key properties of (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?
(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 has a molecular weight of 858.27 g/mol, XLogP of 9.82, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19087554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).