methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate

C32H16F6N4O9 — CID 88627806

IUPACmethyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1c(C#N)c(Oc2cc(-c3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c(C(=O)OC)c2C#N)cc(-c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C32H16F6N4O9/c1-49-29(43)25-21(13-39)23(11-19(27(25)41(45)46)15-3-7-17(8-4-15)31(33,34)35)51-24-12-20(16-5-9-18(10-6-16)32(36,37)38)28(42(47)48)26(22(24)14-40)30(44)50-2/h3-12H,1-2H3
InChIKeyJLUZZFNWLUPKQO-UHFFFAOYSA-N
MW714.49 g/mol
LogP7.98
Rot. Bonds8

About methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate

methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 88627806) has the molecular formula C32H16F6N4O9 and a molecular weight of 714.49 g/mol. Its IUPAC name is methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
PubChem CID88627806
Molecular FormulaC32H16F6N4O9
Molecular Weight714.49 g/mol
Exact Mass714.08
IUPAC Namemethyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1c(C#N)c(Oc2cc(-c3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c(C(=O)OC)c2C#N)cc(-c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C32H16F6N4O9/c1-49-29(43)25-21(13-39)23(11-19(27(25)41(45)46)15-3-7-17(8-4-15)31(33,34)35)51-24-12-20(16-5-9-18(10-6-16)32(36,37)38)28(42(47)48)26(22(24)14-40)30(44)50-2/h3-12H,1-2H3
InChIKeyJLUZZFNWLUPKQO-UHFFFAOYSA-N
XLogP7.98
TPSA195.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.49
LogP ≤ 57.98
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate (CID 88627806) is methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate is COC(=O)c1c(C#N)c(Oc2cc(-c3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c(C(=O)OC)c2C#N)cc(-c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate?
The InChIKey is JLUZZFNWLUPKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16F6N4O9/c1-49-29(43)25-21(13-39)23(11-19(27(25)41(45)46)15-3-7-17(8-4-15)31(33,34)35)51-24-12-20(16-5-9-18(10-6-16)32(36,37)38)28(42(47)48)26(22(24)14-40)30(44)50-2/h3-12H,1-2H3.
What are the key properties of methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate?
methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 714.49 g/mol, XLogP of 7.98, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[2-cyano-3-methoxycarbonyl-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 88627806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).