[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate

C32H18F6N6O9 — CID 21280062

IUPAC[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate
SMILESCNC(=O)Oc1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(OC(=O)NC)c2-c2ccc(C(F)(F)F)cc2C#N)c1-c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C32H18F6N6O9/c1-41-29(45)52-27-21(43(47)48)7-9-23(25(27)19-5-3-17(31(33,34)35)11-15(19)13-39)51-24-10-8-22(44(49)50)28(53-30(46)42-2)26(24)20-6-4-18(32(36,37)38)12-16(20)14-40/h3-12H,1-2H3,(H,41,45)(H,42,46)
InChIKeyVCPXEHVZQLHUJU-UHFFFAOYSA-N
MW744.52 g/mol
LogP7.85
Rot. Bonds8

About [2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate

[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate (PubChem CID 21280062) has the molecular formula C32H18F6N6O9 and a molecular weight of 744.52 g/mol. Its IUPAC name is [2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate
PubChem CID21280062
Molecular FormulaC32H18F6N6O9
Molecular Weight744.52 g/mol
Exact Mass744.10
IUPAC Name[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate
SMILESCNC(=O)Oc1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(OC(=O)NC)c2-c2ccc(C(F)(F)F)cc2C#N)c1-c1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C32H18F6N6O9/c1-41-29(45)52-27-21(43(47)48)7-9-23(25(27)19-5-3-17(31(33,34)35)11-15(19)13-39)51-24-10-8-22(44(49)50)28(53-30(46)42-2)26(24)20-6-4-18(32(36,37)38)12-16(20)14-40/h3-12H,1-2H3,(H,41,45)(H,42,46)
InChIKeyVCPXEHVZQLHUJU-UHFFFAOYSA-N
XLogP7.85
TPSA219.75 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.52
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

[5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate
CID 57006201
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
methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate
CID 70440781
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
[methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 88708574
2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile
CID 54509361
3-butyl-1-[3-butyl-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrophenoxy]-2-[2-chloro-4-(trifluoromethyl)phenyl]-4-nitrobenzene
CID 21280080
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
N-[2-cyano-4-(trifluoromethyl)phenyl]acetamide
CID 67798826
2-(4-chloro-2-cyanophenyl)-3-[2-(4-chloro-2-cyanophenyl)-3-cyano-4-nitrophenoxy]-6-nitrobenzonitrile
CID 88832821
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate?
The IUPAC name of [2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate (CID 21280062) is [2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate.
What is the SMILES notation for [2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate?
The canonical SMILES for [2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate is CNC(=O)Oc1c([N+](=O)[O-])ccc(Oc2ccc([N+](=O)[O-])c(OC(=O)NC)c2-c2ccc(C(F)(F)F)cc2C#N)c1-c1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of [2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate?
The InChIKey is VCPXEHVZQLHUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18F6N6O9/c1-41-29(45)52-27-21(43(47)48)7-9-23(25(27)19-5-3-17(31(33,34)35)11-15(19)13-39)51-24-10-8-22(44(49)50)28(53-30(46)42-2)26(24)20-6-4-18(32(36,37)38)12-16(20)14-40/h3-12H,1-2H3,(H,41,45)(H,42,46).
What are the key properties of [2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate?
[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate has a molecular weight of 744.52 g/mol, XLogP of 7.85, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyano-4-(trifluoromethyl)phenyl]-3-[2-[2-cyano-4-(trifluoromethyl)phenyl]-3-(methylcarbamoyloxy)-4-nitrophenoxy]-6-nitrophenyl] N-methylcarbamate is sourced from PubChem (CID 21280062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).