dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate

C15H12FNO7 — CID 135053046

IUPACdimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(F)c2)C(=O)C1=O
InChIInChI=1S/C15H12FNO7/c1-22-9-5-4-7(6-8(9)16)17-11(15(21)24-3)10(14(20)23-2)12(18)13(17)19/h4-6H,1-3H3
InChIKeyQNGDRVFZUSXMNJ-UHFFFAOYSA-N
MW337.26 g/mol
LogP0.35
Rot. Bonds4

About dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate

dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate (PubChem CID 135053046) has the molecular formula C15H12FNO7 and a molecular weight of 337.26 g/mol. Its IUPAC name is dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
PubChem CID135053046
Molecular FormulaC15H12FNO7
Molecular Weight337.26 g/mol
Exact Mass337.06
IUPAC Namedimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(F)c2)C(=O)C1=O
InChIInChI=1S/C15H12FNO7/c1-22-9-5-4-7(6-8(9)16)17-11(15(21)24-3)10(14(20)23-2)12(18)13(17)19/h4-6H,1-3H3
InChIKeyQNGDRVFZUSXMNJ-UHFFFAOYSA-N
XLogP0.35
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate (CID 135053046) is dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OC)c(F)c2)C(=O)C1=O.
What is the InChIKey of dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
The InChIKey is QNGDRVFZUSXMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO7/c1-22-9-5-4-7(6-8(9)16)17-11(15(21)24-3)10(14(20)23-2)12(18)13(17)19/h4-6H,1-3H3.
What are the key properties of dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate?
dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate has a molecular weight of 337.26 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3-fluoro-4-methoxyphenyl)-4,5-dioxopyrrole-2,3-dicarboxylate is sourced from PubChem (CID 135053046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).