(Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid

C25H23NO7 — CID 70696543

IUPAC(Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1ccc(Cc2cc(/C(O)=C/C(=O)C(=O)O)c(=O)n(Cc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C25H23NO7/c1-32-19-7-3-16(4-8-19)11-18-12-21(22(27)13-23(28)25(30)31)24(29)26(15-18)14-17-5-9-20(33-2)10-6-17/h3-10,12-13,15,27H,11,14H2,1-2H3,(H,30,31)/b22-13-
InChIKeyTZVNGWJVEWYKRL-XKZIYDEJSA-N
MW449.46 g/mol
LogP3.06
Rot. Bonds9

About (Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 70696543) has the molecular formula C25H23NO7 and a molecular weight of 449.46 g/mol. Its IUPAC name is (Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID70696543
Molecular FormulaC25H23NO7
Molecular Weight449.46 g/mol
Exact Mass449.15
IUPAC Name(Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCOc1ccc(Cc2cc(/C(O)=C/C(=O)C(=O)O)c(=O)n(Cc3ccc(OC)cc3)c2)cc1
InChIInChI=1S/C25H23NO7/c1-32-19-7-3-16(4-8-19)11-18-12-21(22(27)13-23(28)25(30)31)24(29)26(15-18)14-17-5-9-20(33-2)10-6-17/h3-10,12-13,15,27H,11,14H2,1-2H3,(H,30,31)/b22-13-
InChIKeyTZVNGWJVEWYKRL-XKZIYDEJSA-N
XLogP3.06
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze (Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-acetyl-1,5-dibenzylpyridin-2-one;4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoic acid;dimethyl oxalate;methyl 4-(1,5-dibenzyl-2-oxo-3-pyridinyl)-4-hydroxy-2-oxobut-3-enoate
CID 158113541
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 67255888
(Z)-4-[5-benzyl-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 70690289
4-hydroxy-4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2-oxobut-3-enoic acid
CID 69138438
(Z)-4-[1-[(4-fluorophenyl)methyl]-5,7-dimethoxyindol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 51039352
ethyl 5-(2-hydroxybenzoyl)-1-[(4-methoxyphenyl)methyl]-2-oxopyridine-3-carboxylate
CID 142416598
1-[(4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 80502819
6-methoxy-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 20864686
2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde
CID 101008201
(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 58914584
5-hydroxy-3-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 156516413
1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3-(4-methoxybenzoyl)quinolin-4-one
CID 20864617

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid (CID 70696543) is (Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is COc1ccc(Cc2cc(/C(O)=C/C(=O)C(=O)O)c(=O)n(Cc3ccc(OC)cc3)c2)cc1.
What is the InChIKey of (Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is TZVNGWJVEWYKRL-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H23NO7/c1-32-19-7-3-16(4-8-19)11-18-12-21(22(27)13-23(28)25(30)31)24(29)26(15-18)14-17-5-9-20(33-2)10-6-17/h3-10,12-13,15,27H,11,14H2,1-2H3,(H,30,31)/b22-13-.
What are the key properties of (Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 449.46 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 70696543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).