methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate

C20H17FN2O5 — CID 168557681

IUPACmethyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)cc1F
InChIInChI=1S/C20H17FN2O5/c1-28-20(27)15-7-4-13(10-16(15)21)12-2-5-14(6-3-12)22-17-11-18(25)23(8-9-24)19(17)26/h2-7,10-11,22,24H,8-9H2,1H3
InChIKeyHIUFEODKJXWMDE-UHFFFAOYSA-N
MW384.36 g/mol
LogP1.94
Rot. Bonds6

About methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate

methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate (PubChem CID 168557681) has the molecular formula C20H17FN2O5 and a molecular weight of 384.36 g/mol. Its IUPAC name is methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate
PubChem CID168557681
Molecular FormulaC20H17FN2O5
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Namemethyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)cc1F
InChIInChI=1S/C20H17FN2O5/c1-28-20(27)15-7-4-13(10-16(15)21)12-2-5-14(6-3-12)22-17-11-18(25)23(8-9-24)19(17)26/h2-7,10-11,22,24H,8-9H2,1H3
InChIKeyHIUFEODKJXWMDE-UHFFFAOYSA-N
XLogP1.94
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
methyl 6-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylbenzoate
CID 168557605
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-[4-(2-methoxyphenyl)anilino]pyrrole-2,5-dione
CID 168560657
3-[3,5-difluoro-4-(2-methoxyethoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557525
methyl 4-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1,3-dioxoisoindol-2-yl]benzoate
CID 168556542
propan-2-yl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556752
methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate
CID 168557897
1-(2-hydroxyethyl)-3-(4-sulfanylanilino)pyrrole-2,5-dione
CID 168556665
methyl 3-bromo-5-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168559957

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate (CID 168557681) is methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate?
The InChIKey is HIUFEODKJXWMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O5/c1-28-20(27)15-7-4-13(10-16(15)21)12-2-5-14(6-3-12)22-17-11-18(25)23(8-9-24)19(17)26/h2-7,10-11,22,24H,8-9H2,1H3.
What are the key properties of methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate?
methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate has a molecular weight of 384.36 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]benzoate is sourced from PubChem (CID 168557681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).