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

C17H14FNO4 — CID 6479505

IUPAC(E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cccn1Cc1ccc(F)cc1)CC(=O)C(=O)O
InChIInChI=1S/C17H14FNO4/c18-13-5-3-12(4-6-13)11-19-9-1-2-14(19)7-8-15(20)10-16(21)17(22)23/h1-9H,10-11H2,(H,22,23)/b8-7+
InChIKeyCQKYZZBUZNFHBT-BQYQJAHWSA-N
MW315.30 g/mol
LogP2.30
Rot. Bonds7

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

(E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (PubChem CID 6479505) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
PubChem CID6479505
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name(E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cccn1Cc1ccc(F)cc1)CC(=O)C(=O)O
InChIInChI=1S/C17H14FNO4/c18-13-5-3-12(4-6-13)11-19-9-1-2-14(19)7-8-15(20)10-16(21)17(22)23/h1-9H,10-11H2,(H,22,23)/b8-7+
InChIKeyCQKYZZBUZNFHBT-BQYQJAHWSA-N
XLogP2.30
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.30
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-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The IUPAC name of (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (CID 6479505) is (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.
What is the SMILES notation for (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The canonical SMILES for (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is O=C(/C=C/c1cccn1Cc1ccc(F)cc1)CC(=O)C(=O)O.
What is the InChIKey of (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The InChIKey is CQKYZZBUZNFHBT-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14FNO4/c18-13-5-3-12(4-6-13)11-19-9-1-2-14(19)7-8-15(20)10-16(21)17(22)23/h1-9H,10-11H2,(H,22,23)/b8-7+.
What are the key properties of (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
(E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid has a molecular weight of 315.30 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is sourced from PubChem (CID 6479505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).