methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate

C18H16F2N2O4 — CID 30493006

IUPACmethyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCNC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C18H16F2N2O4/c1-26-18(25)11-3-2-4-13(9-11)22-16(23)7-8-21-17(24)14-6-5-12(19)10-15(14)20/h2-6,9-10H,7-8H2,1H3,(H,21,24)(H,22,23)
InChIKeyXHYZKRDRDQIINA-UHFFFAOYSA-N
MW362.33 g/mol
LogP2.51
Rot. Bonds6

About methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate

methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate (PubChem CID 30493006) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate
PubChem CID30493006
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC Namemethyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCNC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C18H16F2N2O4/c1-26-18(25)11-3-2-4-13(9-11)22-16(23)7-8-21-17(24)14-6-5-12(19)10-15(14)20/h2-6,9-10H,7-8H2,1H3,(H,21,24)(H,22,23)
InChIKeyXHYZKRDRDQIINA-UHFFFAOYSA-N
XLogP2.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2,4-difluorobenzoyl)amino]benzoate
CID 40652964
N-[3-[3-[(dimethylamino)methyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide
CID 86932094
N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide
CID 134043041
N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30448942
2,4-difluoro-N-[4-oxo-4-(3-propan-2-ylanilino)butyl]benzamide
CID 55376253
methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]thiophene-2-carboxylate
CID 30670553
2,4-difluoro-N-[3-oxo-3-[3-(tetrazol-1-yl)anilino]propyl]benzamide
CID 34549994
N-[4-(3-chloroanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30449515
N-[2-(3-benzamidoanilino)-2-oxoethyl]-2,4-difluorobenzamide
CID 55869846
methyl 3-(4-benzamidobutanoylamino)benzoate
CID 39769177
N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55752228
[2-(3-iodoanilino)-2-oxoethyl] 3-[(2,4-difluorobenzoyl)amino]propanoate
CID 30316908

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate?
The IUPAC name of methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate (CID 30493006) is methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate.
What is the SMILES notation for methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate?
The canonical SMILES for methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCNC(=O)c2ccc(F)cc2F)c1.
What is the InChIKey of methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate?
The InChIKey is XHYZKRDRDQIINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O4/c1-26-18(25)11-3-2-4-13(9-11)22-16(23)7-8-21-17(24)14-6-5-12(19)10-15(14)20/h2-6,9-10H,7-8H2,1H3,(H,21,24)(H,22,23).
What are the key properties of methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate?
methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate has a molecular weight of 362.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate is sourced from PubChem (CID 30493006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).