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

C17H12FNO5 — CID 73349600

IUPAC(E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cc(C(=O)c2ccc(F)cc2)c[nH]1)CC(=O)C(=O)O
InChIInChI=1S/C17H12FNO5/c18-12-3-1-10(2-4-12)16(22)11-7-13(19-9-11)5-6-14(20)8-15(21)17(23)24/h1-7,9,19H,8H2,(H,23,24)/b6-5+
InChIKeyYJVBLWPFNPJKMT-AATRIKPKSA-N
MW329.28 g/mol
LogP2.01
Rot. Bonds7

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

(E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (PubChem CID 73349600) has the molecular formula C17H12FNO5 and a molecular weight of 329.28 g/mol. Its IUPAC name is (E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
PubChem CID73349600
Molecular FormulaC17H12FNO5
Molecular Weight329.28 g/mol
Exact Mass329.07
IUPAC Name(E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cc(C(=O)c2ccc(F)cc2)c[nH]1)CC(=O)C(=O)O
InChIInChI=1S/C17H12FNO5/c18-12-3-1-10(2-4-12)16(22)11-7-13(19-9-11)5-6-14(20)8-15(21)17(23)24/h1-7,9,19H,8H2,(H,23,24)/b6-5+
InChIKeyYJVBLWPFNPJKMT-AATRIKPKSA-N
XLogP2.01
TPSA104.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.01
H-Bond Donors ≤ 52
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-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The IUPAC name of (E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (CID 73349600) is (E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.
What is the SMILES notation for (E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The canonical SMILES for (E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is O=C(/C=C/c1cc(C(=O)c2ccc(F)cc2)c[nH]1)CC(=O)C(=O)O.
What is the InChIKey of (E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The InChIKey is YJVBLWPFNPJKMT-AATRIKPKSA-N. The full InChI is InChI=1S/C17H12FNO5/c18-12-3-1-10(2-4-12)16(22)11-7-13(19-9-11)5-6-14(20)8-15(21)17(23)24/h1-7,9,19H,8H2,(H,23,24)/b6-5+.
What are the key properties of (E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
(E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid has a molecular weight of 329.28 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is sourced from PubChem (CID 73349600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).