methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate

C17H17ClN2O5 — CID 31891304

IUPACmethyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCNC(=O)c2ccco2)c1
InChIInChI=1S/C17H17ClN2O5/c1-24-17(23)11-6-7-12(18)13(10-11)20-15(21)5-2-8-19-16(22)14-4-3-9-25-14/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,19,22)(H,20,21)
InChIKeyHRGUHRZACRXYPT-UHFFFAOYSA-N
MW364.79 g/mol
LogP2.87
Rot. Bonds7

About methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate

methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate (PubChem CID 31891304) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate
PubChem CID31891304
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Namemethyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CCCNC(=O)c2ccco2)c1
InChIInChI=1S/C17H17ClN2O5/c1-24-17(23)11-6-7-12(18)13(10-11)20-15(21)5-2-8-19-16(22)14-4-3-9-25-14/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,19,22)(H,20,21)
InChIKeyHRGUHRZACRXYPT-UHFFFAOYSA-N
XLogP2.87
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 60849231
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate
CID 18281701
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
methyl 3-[3-[acetyl(furan-2-ylmethyl)amino]propanoylamino]-4-chlorobenzoate
CID 113118132
methyl 2-[3-(furan-2-carbonylamino)propanoylamino]-4,5-dimethoxybenzoate
CID 4788337
methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
CID 109037585
N-[3-(4-aminobutanoylamino)-4-chlorophenyl]furan-2-carboxamide
CID 39193126
methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate
CID 7155492
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate?
The IUPAC name of methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate (CID 31891304) is methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CCCNC(=O)c2ccco2)c1.
What is the InChIKey of methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate?
The InChIKey is HRGUHRZACRXYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-24-17(23)11-6-7-12(18)13(10-11)20-15(21)5-2-8-19-16(22)14-4-3-9-25-14/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,19,22)(H,20,21).
What are the key properties of methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate?
methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate has a molecular weight of 364.79 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[4-(furan-2-carbonylamino)butanoylamino]benzoate is sourced from PubChem (CID 31891304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).