methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate

C21H18F2N2O4 — CID 167080897

IUPACmethyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate
SMILESC=C1C(Nc2cc(F)c(O)c(F)c2)=CC(=O)N1CCc1cccc(C(=O)OC)c1
InChIInChI=1S/C21H18F2N2O4/c1-12-18(24-15-9-16(22)20(27)17(23)10-15)11-19(26)25(12)7-6-13-4-3-5-14(8-13)21(28)29-2/h3-5,8-11,24,27H,1,6-7H2,2H3
InChIKeyUUCDBHMRHPQBMS-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.35
Rot. Bonds6

About methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate

methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate (PubChem CID 167080897) has the molecular formula C21H18F2N2O4 and a molecular weight of 400.38 g/mol. Its IUPAC name is methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate
PubChem CID167080897
Molecular FormulaC21H18F2N2O4
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Namemethyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate
SMILESC=C1C(Nc2cc(F)c(O)c(F)c2)=CC(=O)N1CCc1cccc(C(=O)OC)c1
InChIInChI=1S/C21H18F2N2O4/c1-12-18(24-15-9-16(22)20(27)17(23)10-15)11-19(26)25(12)7-6-13-4-3-5-14(8-13)21(28)29-2/h3-5,8-11,24,27H,1,6-7H2,2H3
InChIKeyUUCDBHMRHPQBMS-UHFFFAOYSA-N
XLogP3.35
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate?
The IUPAC name of methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate (CID 167080897) is methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate is C=C1C(Nc2cc(F)c(O)c(F)c2)=CC(=O)N1CCc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate?
The InChIKey is UUCDBHMRHPQBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O4/c1-12-18(24-15-9-16(22)20(27)17(23)10-15)11-19(26)25(12)7-6-13-4-3-5-14(8-13)21(28)29-2/h3-5,8-11,24,27H,1,6-7H2,2H3.
What are the key properties of methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate?
methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate has a molecular weight of 400.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(3,5-difluoro-4-hydroxyanilino)-2-methylidene-5-oxopyrrol-1-yl]ethyl]benzoate is sourced from PubChem (CID 167080897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).