methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate

C28H24F2N2O3 — CID 161457910

IUPACmethyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate
SMILESCOC(=O)c1cccc(CCCNC(=O)c2cccc(F)c2C2=NCC(c3ccc(F)cc3)=C2)c1
InChIInChI=1S/C28H24F2N2O3/c1-35-28(34)20-7-2-5-18(15-20)6-4-14-31-27(33)23-8-3-9-24(30)26(23)25-16-21(17-32-25)19-10-12-22(29)13-11-19/h2-3,5,7-13,15-16H,4,6,14,17H2,1H3,(H,31,33)
InChIKeyWBKCOWXQNYFURV-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.00
Rot. Bonds8

About methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate

methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate (PubChem CID 161457910) has the molecular formula C28H24F2N2O3 and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate
PubChem CID161457910
Molecular FormulaC28H24F2N2O3
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Namemethyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate
SMILESCOC(=O)c1cccc(CCCNC(=O)c2cccc(F)c2C2=NCC(c3ccc(F)cc3)=C2)c1
InChIInChI=1S/C28H24F2N2O3/c1-35-28(34)20-7-2-5-18(15-20)6-4-14-31-27(33)23-8-3-9-24(30)26(23)25-16-21(17-32-25)19-10-12-22(29)13-11-19/h2-3,5,7-13,15-16H,4,6,14,17H2,1H3,(H,31,33)
InChIKeyWBKCOWXQNYFURV-UHFFFAOYSA-N
XLogP5.00
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate?
The IUPAC name of methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate (CID 161457910) is methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate.
What is the SMILES notation for methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate?
The canonical SMILES for methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate is COC(=O)c1cccc(CCCNC(=O)c2cccc(F)c2C2=NCC(c3ccc(F)cc3)=C2)c1.
What is the InChIKey of methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate?
The InChIKey is WBKCOWXQNYFURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O3/c1-35-28(34)20-7-2-5-18(15-20)6-4-14-31-27(33)23-8-3-9-24(30)26(23)25-16-21(17-32-25)19-10-12-22(29)13-11-19/h2-3,5,7-13,15-16H,4,6,14,17H2,1H3,(H,31,33).
What are the key properties of methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate?
methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate has a molecular weight of 474.51 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate is sourced from PubChem (CID 161457910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).