methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate

C20H16F2N2O3 — CID 31912000

IUPACmethyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Cc2ccc(-n3cccc3)cc2)c(F)cc1F
InChIInChI=1S/C20H16F2N2O3/c1-27-20(26)15-11-18(17(22)12-16(15)21)23-19(25)10-13-4-6-14(7-5-13)24-8-2-3-9-24/h2-9,11-12H,10H2,1H3,(H,23,25)
InChIKeySUGGUZAEAPWTBA-UHFFFAOYSA-N
MW370.36 g/mol
LogP3.72
Rot. Bonds5

About methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate

methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate (PubChem CID 31912000) has the molecular formula C20H16F2N2O3 and a molecular weight of 370.36 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate
PubChem CID31912000
Molecular FormulaC20H16F2N2O3
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Namemethyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)Cc2ccc(-n3cccc3)cc2)c(F)cc1F
InChIInChI=1S/C20H16F2N2O3/c1-27-20(26)15-11-18(17(22)12-16(15)21)23-19(25)10-13-4-6-14(7-5-13)24-8-2-3-9-24/h2-9,11-12H,10H2,1H3,(H,23,25)
InChIKeySUGGUZAEAPWTBA-UHFFFAOYSA-N
XLogP3.72
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate?
The IUPAC name of methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate (CID 31912000) is methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate is COC(=O)c1cc(NC(=O)Cc2ccc(-n3cccc3)cc2)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate?
The InChIKey is SUGGUZAEAPWTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O3/c1-27-20(26)15-11-18(17(22)12-16(15)21)23-19(25)10-13-4-6-14(7-5-13)24-8-2-3-9-24/h2-9,11-12H,10H2,1H3,(H,23,25).
What are the key properties of methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate?
methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate has a molecular weight of 370.36 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-[[2-(4-pyrrol-1-ylphenyl)acetyl]amino]benzoate is sourced from PubChem (CID 31912000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).