(E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid

C17H13F2NO4 — CID 5278352

IUPAC(E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cccn1Cc1c(F)cccc1F)CC(=O)C(=O)O
InChIInChI=1S/C17H13F2NO4/c18-14-4-1-5-15(19)13(14)10-20-8-2-3-11(20)6-7-12(21)9-16(22)17(23)24/h1-8H,9-10H2,(H,23,24)/b7-6+
InChIKeyFNQPIRNAHZGGGE-VOTSOKGWSA-N
MW333.29 g/mol
LogP2.44
Rot. Bonds7

About (E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid

(E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (PubChem CID 5278352) has the molecular formula C17H13F2NO4 and a molecular weight of 333.29 g/mol. Its IUPAC name is (E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
PubChem CID5278352
Molecular FormulaC17H13F2NO4
Molecular Weight333.29 g/mol
Exact Mass333.08
IUPAC Name(E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cccn1Cc1c(F)cccc1F)CC(=O)C(=O)O
InChIInChI=1S/C17H13F2NO4/c18-14-4-1-5-15(19)13(14)10-20-8-2-3-11(20)6-7-12(21)9-16(22)17(23)24/h1-8H,9-10H2,(H,23,24)/b7-6+
InChIKeyFNQPIRNAHZGGGE-VOTSOKGWSA-N
XLogP2.44
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The IUPAC name of (E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (CID 5278352) is (E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.
What is the SMILES notation for (E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The canonical SMILES for (E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is O=C(/C=C/c1cccn1Cc1c(F)cccc1F)CC(=O)C(=O)O.
What is the InChIKey of (E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The InChIKey is FNQPIRNAHZGGGE-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H13F2NO4/c18-14-4-1-5-15(19)13(14)10-20-8-2-3-11(20)6-7-12(21)9-16(22)17(23)24/h1-8H,9-10H2,(H,23,24)/b7-6+.
What are the key properties of (E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
(E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid has a molecular weight of 333.29 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is sourced from PubChem (CID 5278352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).