methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate

C21H24FN3O4 — CID 45255098

IUPACmethyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC(=O)CCCCCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C21H24FN3O4/c1-29-21(28)14-7-12-17(23)18(13-14)25-20(27)6-4-2-3-5-19(26)24-16-10-8-15(22)9-11-16/h7-13H,2-6,23H2,1H3,(H,24,26)(H,25,27)
InChIKeyOLKMKRNSHOBTTP-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.72
Rot. Bonds9

About methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate

methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate (PubChem CID 45255098) has the molecular formula C21H24FN3O4 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate
PubChem CID45255098
Molecular FormulaC21H24FN3O4
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Namemethyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NC(=O)CCCCCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C21H24FN3O4/c1-29-21(28)14-7-12-17(23)18(13-14)25-20(27)6-4-2-3-5-19(26)24-16-10-8-15(22)9-11-16/h7-13H,2-6,23H2,1H3,(H,24,26)(H,25,27)
InChIKeyOLKMKRNSHOBTTP-UHFFFAOYSA-N
XLogP3.72
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate with MolForge

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Related Compounds

N'-(2-amino-4-tert-butylphenyl)-N-(4-fluorophenyl)heptanediamide
CID 45255100
methyl 4-fluoro-3-(hexanoylamino)benzoate
CID 78840494
methyl 3-(4-aminobutanoylamino)-4-fluorobenzoate;hydrochloride
CID 119278007
methyl 3,4-bis(tetradecanoylamino)benzoate
CID 154194346
[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9252776
methyl 4-[(Z)-[[4-(4-fluoroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]benzoate
CID 6300359
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860643
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
methyl 4-fluoro-3-[4-(methylamino)butanoylamino]benzoate
CID 60843122
7-(4-fluoroanilino)-7-oxoheptanoic acid
CID 68559650
5-(2-amino-5-fluoroanilino)-5-oxopentanoic acid
CID 110482697

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate?
The IUPAC name of methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate (CID 45255098) is methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate is COC(=O)c1ccc(N)c(NC(=O)CCCCCC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate?
The InChIKey is OLKMKRNSHOBTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4/c1-29-21(28)14-7-12-17(23)18(13-14)25-20(27)6-4-2-3-5-19(26)24-16-10-8-15(22)9-11-16/h7-13H,2-6,23H2,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate?
methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate has a molecular weight of 401.44 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate is sourced from PubChem (CID 45255098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).