dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate

C17H10F5NO5 — CID 2169568

IUPACdimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(C(=O)OC)c1
InChIInChI=1S/C17H10F5NO5/c1-27-16(25)6-3-7(17(26)28-2)5-8(4-6)23-15(24)9-10(18)12(20)14(22)13(21)11(9)19/h3-5H,1-2H3,(H,23,24)
InChIKeyZXZHEOQKBGLSEO-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.21
Rot. Bonds4

About dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate (PubChem CID 2169568) has the molecular formula C17H10F5NO5 and a molecular weight of 403.26 g/mol. Its IUPAC name is dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate
PubChem CID2169568
Molecular FormulaC17H10F5NO5
Molecular Weight403.26 g/mol
Exact Mass403.05
IUPAC Namedimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(C(=O)OC)c1
InChIInChI=1S/C17H10F5NO5/c1-27-16(25)6-3-7(17(26)28-2)5-8(4-6)23-15(24)9-10(18)12(20)14(22)13(21)11(9)19/h3-5H,1-2H3,(H,23,24)
InChIKeyZXZHEOQKBGLSEO-UHFFFAOYSA-N
XLogP3.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(propionylamino)benzoate
CID 730634
Methyl 4-[(3-methylbenzoyl)amino]benzoate
CID 759219
Dimethyl 5-aminoisophthalate
CID 66831
2-(4-Fluorobenzoylamino)benzoic acid methyl ester
CID 310557
Methyl 3-benzamidobenzoate
CID 730618
Methyl 3-[(2,2-dimethylpropanoyl)amino]benzoate
CID 2806328
Ethyl 3-(3-phenylpropanoylamino)benzoate
CID 670777
Dimethyl 5-[(3-fluorobenzoyl)amino]isophthalate
CID 875384
Dimethyl 5-[(2-fluorobenzoyl)amino]benzene-1,3-dicarboxylate
CID 310566
Dimethyl 5-[(2-ethoxy-2-oxoacetyl)amino]benzene-1,3-dicarboxylate
CID 616911
2-[[Oxo-(2,3,4,5,6-pentafluorophenyl)methyl]amino]benzoic acid ethyl ester
CID 2165947
6-({[3,5-Bis(methoxycarbonyl)phenyl]amino}carbonyl)-3-cyclohexene-1-carboxylic acid
CID 2932721

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate (CID 2169568) is dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is ZXZHEOQKBGLSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F5NO5/c1-27-16(25)6-3-7(17(26)28-2)5-8(4-6)23-15(24)9-10(18)12(20)14(22)13(21)11(9)19/h3-5H,1-2H3,(H,23,24).
What are the key properties of dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 403.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2,3,4,5,6-pentafluorobenzoyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2169568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).