(Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid

C23H19NO5 — CID 23658547

IUPAC(Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H19NO5/c25-20(13-21(26)23(28)29)19-12-18(11-16-7-3-1-4-8-16)15-24(22(19)27)14-17-9-5-2-6-10-17/h1-10,12-13,15,25H,11,14H2,(H,28,29)/b20-13-
InChIKeyAIDDFYOGNWXFIU-MOSHPQCFSA-N
MW389.41 g/mol
LogP3.04
Rot. Bonds7

About (Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 23658547) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is (Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID23658547
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name(Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O
InChIInChI=1S/C23H19NO5/c25-20(13-21(26)23(28)29)19-12-18(11-16-7-3-1-4-8-16)15-24(22(19)27)14-17-9-5-2-6-10-17/h1-10,12-13,15,25H,11,14H2,(H,28,29)/b20-13-
InChIKeyAIDDFYOGNWXFIU-MOSHPQCFSA-N
XLogP3.04
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid (CID 23658547) is (Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cc(Cc2ccccc2)cn(Cc2ccccc2)c1=O.
What is the InChIKey of (Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is AIDDFYOGNWXFIU-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H19NO5/c25-20(13-21(26)23(28)29)19-12-18(11-16-7-3-1-4-8-16)15-24(22(19)27)14-17-9-5-2-6-10-17/h1-10,12-13,15,25H,11,14H2,(H,28,29)/b20-13-.
What are the key properties of (Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 389.41 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 23658547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).