methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate

C21H20F4N2O9 — CID 132835456

IUPACmethyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)c1ccc(OCC(F)(F)C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20F4N2O9/c1-32-14-8-11(19(29)35-4)15(17(34-3)16(14)33-2)26-18(28)10-5-6-13(12(7-10)27(30)31)36-9-21(24,25)20(22)23/h5-8,20H,9H2,1-4H3,(H,26,28)
InChIKeyOPTFRUVKELYGGH-UHFFFAOYSA-N
MW520.39 g/mol
LogP3.94
Rot. Bonds11

About methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate

methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate (PubChem CID 132835456) has the molecular formula C21H20F4N2O9 and a molecular weight of 520.39 g/mol. Its IUPAC name is methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate
PubChem CID132835456
Molecular FormulaC21H20F4N2O9
Molecular Weight520.39 g/mol
Exact Mass520.11
IUPAC Namemethyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)c1ccc(OCC(F)(F)C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20F4N2O9/c1-32-14-8-11(19(29)35-4)15(17(34-3)16(14)33-2)26-18(28)10-5-6-13(12(7-10)27(30)31)36-9-21(24,25)20(22)23/h5-8,20H,9H2,1-4H3,(H,26,28)
InChIKeyOPTFRUVKELYGGH-UHFFFAOYSA-N
XLogP3.94
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate with MolForge

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide
CID 132827479
4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide
CID 5063007
4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide
CID 132829252
dimethyl 2-[(4-methoxy-3-nitrobenzoyl)amino]benzene-1,4-dicarboxylate
CID 601931
N-(2-ethyl-6-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 717977
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
4,5-dimethoxy-2-[(4-methoxy-3-nitrobenzoyl)amino]benzoic acid
CID 1260419
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698
N-(3-amino-2,2-difluoropropyl)-4-methoxy-3-nitrobenzamide
CID 114383455
3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
CID 132957395
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065
3,4,5-trimethoxy-N-(2-methyl-6-nitrophenyl)benzamide
CID 45051049

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate?
The IUPAC name of methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate (CID 132835456) is methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate?
The canonical SMILES for methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate is COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)c1ccc(OCC(F)(F)C(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate?
The InChIKey is OPTFRUVKELYGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O9/c1-32-14-8-11(19(29)35-4)15(17(34-3)16(14)33-2)26-18(28)10-5-6-13(12(7-10)27(30)31)36-9-21(24,25)20(22)23/h5-8,20H,9H2,1-4H3,(H,26,28).
What are the key properties of methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate?
methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate has a molecular weight of 520.39 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate is sourced from PubChem (CID 132835456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).