methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate

C27H24F2N2O4 — CID 122503575

IUPACmethyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCCF)c(-c3cccc(C(=O)OC)c3)cc12
InChIInChI=1S/C27H24F2N2O4/c1-30-26(32)24-21-14-20(17-5-3-6-18(13-17)27(33)34-2)22(31-12-4-11-28)15-23(21)35-25(24)16-7-9-19(29)10-8-16/h3,5-10,13-15,31H,4,11-12H2,1-2H3,(H,30,32)
InChIKeyIVWALRGLEMZSCJ-UHFFFAOYSA-N
MW478.50 g/mol
LogP5.82
Rot. Bonds8

About methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate

methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate (PubChem CID 122503575) has the molecular formula C27H24F2N2O4 and a molecular weight of 478.50 g/mol. Its IUPAC name is methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
PubChem CID122503575
Molecular FormulaC27H24F2N2O4
Molecular Weight478.50 g/mol
Exact Mass478.17
IUPAC Namemethyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCCF)c(-c3cccc(C(=O)OC)c3)cc12
InChIInChI=1S/C27H24F2N2O4/c1-30-26(32)24-21-14-20(17-5-3-6-18(13-17)27(33)34-2)22(31-12-4-11-28)15-23(21)35-25(24)16-7-9-19(29)10-8-16/h3,5-10,13-15,31H,4,11-12H2,1-2H3,(H,30,32)
InChIKeyIVWALRGLEMZSCJ-UHFFFAOYSA-N
XLogP5.82
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.50
LogP ≤ 55.82
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

3-[2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 134215690
tert-butyl 3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;3-[2-(4-fluorophenyl)-6-(3-methoxy-3-oxopropyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 158378078
methyl 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-6-yl]acetate
CID 129091057
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[(1,1,1-trifluoro-2-methylpropan-2-yl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226203
methyl 2-[[3-[6-(ethylamino)-3-(methylcarbamoyl)-2-(4-methylphenyl)-1-benzofuran-5-yl]benzoyl]amino]-3,3,3-trifluoropropanoate
CID 134215680
ethane;2-(4-fluorophenyl)-N-methyl-6-[2-(methylamino)ethyl]-5-[3-(prop-1-en-2-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide;formaldehyde
CID 144727245
5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
6-(diethylamino)-2-(4-fluorophenyl)-N-methyl-5-[3-(oxolan-3-ylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 122499476
6-(diethylamino)-2-(4-fluorophenyl)-5-(3-formylphenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 145142070
5-[3-[2-[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]acetyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 159479822
2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-5-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 134226003
tert-butyl 3-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate;6-ethoxy-2-(4-fluorophenyl)-N,5-dimethyl-1-benzofuran-3-carboxamide;[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 160925804

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?
The IUPAC name of methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate (CID 122503575) is methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?
The canonical SMILES for methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(NCCCF)c(-c3cccc(C(=O)OC)c3)cc12.
What is the InChIKey of methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?
The InChIKey is IVWALRGLEMZSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O4/c1-30-26(32)24-21-14-20(17-5-3-6-18(13-17)27(33)34-2)22(31-12-4-11-28)15-23(21)35-25(24)16-7-9-19(29)10-8-16/h3,5-10,13-15,31H,4,11-12H2,1-2H3,(H,30,32).
What are the key properties of methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate?
methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate has a molecular weight of 478.50 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-fluorophenyl)-6-(3-fluoropropylamino)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoate is sourced from PubChem (CID 122503575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).