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

C15H15FN2O6 — CID 168557897

IUPACmethyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(OC)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C15H15FN2O6/c1-23-13-9(16)5-8(15(22)24-2)6-10(13)17-11-7-12(20)18(3-4-19)14(11)21/h5-7,17,19H,3-4H2,1-2H3
InChIKeyPCQRWVPWVCSEKH-UHFFFAOYSA-N
MW338.29 g/mol
LogP0.28
Rot. Bonds6

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

methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate (PubChem CID 168557897) has the molecular formula C15H15FN2O6 and a molecular weight of 338.29 g/mol. Its IUPAC name is methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate
PubChem CID168557897
Molecular FormulaC15H15FN2O6
Molecular Weight338.29 g/mol
Exact Mass338.09
IUPAC Namemethyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(OC)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C15H15FN2O6/c1-23-13-9(16)5-8(15(22)24-2)6-10(13)17-11-7-12(20)18(3-4-19)14(11)21/h5-7,17,19H,3-4H2,1-2H3
InChIKeyPCQRWVPWVCSEKH-UHFFFAOYSA-N
XLogP0.28
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate (CID 168557897) is methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate is COC(=O)c1cc(F)c(OC)c(NC2=CC(=O)N(CCO)C2=O)c1.
What is the InChIKey of methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate?
The InChIKey is PCQRWVPWVCSEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O6/c1-23-13-9(16)5-8(15(22)24-2)6-10(13)17-11-7-12(20)18(3-4-19)14(11)21/h5-7,17,19H,3-4H2,1-2H3.
What are the key properties of methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate?
methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate has a molecular weight of 338.29 g/mol, XLogP of 0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methoxybenzoate is sourced from PubChem (CID 168557897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).