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

C19H19NO5 — CID 5278347

IUPAC(E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESCCOc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O
InChIInChI=1S/C19H19NO5/c1-2-25-18-8-4-3-6-14(18)13-20-11-5-7-15(20)9-10-16(21)12-17(22)19(23)24/h3-11H,2,12-13H2,1H3,(H,23,24)/b10-9+
InChIKeyQBWLKFUOFUJIPG-MDZDMXLPSA-N
MW341.36 g/mol
LogP2.56
Rot. Bonds9

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

(E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (PubChem CID 5278347) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
PubChem CID5278347
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESCCOc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O
InChIInChI=1S/C19H19NO5/c1-2-25-18-8-4-3-6-14(18)13-20-11-5-7-15(20)9-10-16(21)12-17(22)19(23)24/h3-11H,2,12-13H2,1H3,(H,23,24)/b10-9+
InChIKeyQBWLKFUOFUJIPG-MDZDMXLPSA-N
XLogP2.56
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
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 (E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The IUPAC name of (E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (CID 5278347) is (E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.
What is the SMILES notation for (E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The canonical SMILES for (E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is CCOc1ccccc1Cn1cccc1/C=C/C(=O)CC(=O)C(=O)O.
What is the InChIKey of (E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The InChIKey is QBWLKFUOFUJIPG-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H19NO5/c1-2-25-18-8-4-3-6-14(18)13-20-11-5-7-15(20)9-10-16(21)12-17(22)19(23)24/h3-11H,2,12-13H2,1H3,(H,23,24)/b10-9+.
What are the key properties of (E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
(E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid has a molecular weight of 341.36 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[1-[(2-ethoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is sourced from PubChem (CID 5278347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).