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

C19H18FNO4 — CID 6479506

IUPACethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C19H18FNO4/c1-2-25-19(24)18(23)12-17(22)10-9-16-4-3-11-21(16)13-14-5-7-15(20)8-6-14/h3-11H,2,12-13H2,1H3/b10-9+
InChIKeyJYAXIESQUNGIMN-MDZDMXLPSA-N
MW343.35 g/mol
LogP2.78
Rot. Bonds8

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

ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate (PubChem CID 6479506) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate.

Molecular Properties

Compound Nameethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
PubChem CID6479506
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Nameethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
SMILESCCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C19H18FNO4/c1-2-25-19(24)18(23)12-17(22)10-9-16-4-3-11-21(16)13-14-5-7-15(20)8-6-14/h3-11H,2,12-13H2,1H3/b10-9+
InChIKeyJYAXIESQUNGIMN-MDZDMXLPSA-N
XLogP2.78
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate?
The IUPAC name of ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate (CID 6479506) is ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate.
What is the SMILES notation for ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate?
The canonical SMILES for ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate is CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(F)cc1.
What is the InChIKey of ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate?
The InChIKey is JYAXIESQUNGIMN-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H18FNO4/c1-2-25-19(24)18(23)12-17(22)10-9-16-4-3-11-21(16)13-14-5-7-15(20)8-6-14/h3-11H,2,12-13H2,1H3/b10-9+.
What are the key properties of ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate?
ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate has a molecular weight of 343.35 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate is sourced from PubChem (CID 6479506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).