(E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid

C19H16N4O5 — CID 71583646

IUPAC(E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N2CCN(c3cccc(/C=C/C(=O)O)n3)C2=O)n1
InChIInChI=1S/C19H16N4O5/c24-17(25)9-7-13-3-1-5-15(20-13)22-11-12-23(19(22)28)16-6-2-4-14(21-16)8-10-18(26)27/h1-10H,11-12H2,(H,24,25)(H,26,27)/b9-7+,10-8+
InChIKeyLFSUVBZUMLHTCC-FIFLTTCUSA-N
MW380.36 g/mol
LogP2.12
Rot. Bonds6

About (E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid

(E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 71583646) has the molecular formula C19H16N4O5 and a molecular weight of 380.36 g/mol. Its IUPAC name is (E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid
PubChem CID71583646
Molecular FormulaC19H16N4O5
Molecular Weight380.36 g/mol
Exact Mass380.11
IUPAC Name(E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(N2CCN(c3cccc(/C=C/C(=O)O)n3)C2=O)n1
InChIInChI=1S/C19H16N4O5/c24-17(25)9-7-13-3-1-5-15(20-13)22-11-12-23(19(22)28)16-6-2-4-14(21-16)8-10-18(26)27/h1-10H,11-12H2,(H,24,25)(H,26,27)/b9-7+,10-8+
InChIKeyLFSUVBZUMLHTCC-FIFLTTCUSA-N
XLogP2.12
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid (CID 71583646) is (E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(N2CCN(c3cccc(/C=C/C(=O)O)n3)C2=O)n1.
What is the InChIKey of (E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is LFSUVBZUMLHTCC-FIFLTTCUSA-N. The full InChI is InChI=1S/C19H16N4O5/c24-17(25)9-7-13-3-1-5-15(20-13)22-11-12-23(19(22)28)16-6-2-4-14(21-16)8-10-18(26)27/h1-10H,11-12H2,(H,24,25)(H,26,27)/b9-7+,10-8+.
What are the key properties of (E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 380.36 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[3-[6-[(E)-2-carboxyethenyl]-2-pyridinyl]-2-oxoimidazolidin-1-yl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 71583646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).