[methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C18H12F3N3O7 — CID 88708574

IUPAC[methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCOC(=O)N(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H12F3N3O7/c1-23(17(26)29-2)31-16(25)13-8-12(4-5-14(13)24(27)28)30-15-6-3-11(18(19,20)21)7-10(15)9-22/h3-8H,1-2H3
InChIKeyCOMBWOFQVOSODQ-UHFFFAOYSA-N
MW439.30 g/mol
LogP4.05
Rot. Bonds4

About [methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

[methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 88708574) has the molecular formula C18H12F3N3O7 and a molecular weight of 439.30 g/mol. Its IUPAC name is [methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Name[methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID88708574
Molecular FormulaC18H12F3N3O7
Molecular Weight439.30 g/mol
Exact Mass439.06
IUPAC Name[methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCOC(=O)N(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H12F3N3O7/c1-23(17(26)29-2)31-16(25)13-8-12(4-5-14(13)24(27)28)30-15-6-3-11(18(19,20)21)7-10(15)9-22/h3-8H,1-2H3
InChIKeyCOMBWOFQVOSODQ-UHFFFAOYSA-N
XLogP4.05
TPSA132.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.30
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 5-[2-cyano-4-(trifluoromethyl)phenoxy]-N-(methylcarbamoyl)-2-nitrobenzenecarboximidate
CID 70440781
[5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrophenyl] N-methylcarbamate
CID 57006201
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile
CID 54509361
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
(3-methoxy-3-oxopropyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 19827374
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
methyl 5-(2-fluoro-4-nitrophenoxy)-2-nitrobenzoate
CID 133302543
3-methylbut-2-en-2-yl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
CID 20665939
methyl N-(methylcarbamoyl)-2-nitro-5-[2-nitro-4-(trifluoromethyl)phenoxy]benzenecarboximidate
CID 88666154
5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2-nitrobenzamide
CID 57174835
methyl 2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]amino]benzoate
CID 12912620

Frequently Asked Questions

What is the IUPAC name of [methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of [methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 88708574) is [methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for [methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for [methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is COC(=O)N(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2C#N)ccc1[N+](=O)[O-].
What is the InChIKey of [methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is COMBWOFQVOSODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O7/c1-23(17(26)29-2)31-16(25)13-8-12(4-5-14(13)24(27)28)30-15-6-3-11(18(19,20)21)7-10(15)9-22/h3-8H,1-2H3.
What are the key properties of [methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
[methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 439.30 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [methoxycarbonyl(methyl)amino] 5-[2-cyano-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 88708574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).