4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid

C25H21ClN2O5 — CID 160551023

IUPAC4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
SMILESCCOc1cn(C(C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C25H21ClN2O5/c1-3-33-23-14-28(15(2)22(29)10-16-4-6-17(7-5-16)25(31)32)24(30)12-21(23)20-11-19(26)9-8-18(20)13-27/h4-9,11-12,14-15H,3,10H2,1-2H3,(H,31,32)
InChIKeyQYBMZUYGQYOYLM-UHFFFAOYSA-N
MW464.91 g/mol
LogP4.51
Rot. Bonds8

About 4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid

4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid (PubChem CID 160551023) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is 4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
PubChem CID160551023
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Name4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
SMILESCCOc1cn(C(C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C25H21ClN2O5/c1-3-33-23-14-28(15(2)22(29)10-16-4-6-17(7-5-16)25(31)32)24(30)12-21(23)20-11-19(26)9-8-18(20)13-27/h4-9,11-12,14-15H,3,10H2,1-2H3,(H,31,32)
InChIKeyQYBMZUYGQYOYLM-UHFFFAOYSA-N
XLogP4.51
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.91
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid with MolForge

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Related Compounds

4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid
CID 159466977
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methyl-2-oxohexyl]benzoic acid
CID 148908170
4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
CID 149365728
4-[3-[4-(2-bromo-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 159924126
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-(difluoromethyl)-2-oxo-1-pyridinyl]-2-oxobutyl]benzoate
CID 146782348
4-[3-[4-(5-chloro-2-nitrophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 147601345
4-[3-[4-[5-chloro-2-(trifluoromethyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 162022525
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methyl-2-oxopentyl]benzoate
CID 147885399
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid
CID 160626603
4-[3-[5-chloro-4-[5-chloro-2-(trifluoromethyl)phenyl]-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 160773079
ethyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-[(2-methylpropan-2-yl)oxy]-2-oxopentyl]benzoate
CID 147234491
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate
CID 148619956

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The IUPAC name of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid (CID 160551023) is 4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The canonical SMILES for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid is CCOc1cn(C(C)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
The InChIKey is QYBMZUYGQYOYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-3-33-23-14-28(15(2)22(29)10-16-4-6-17(7-5-16)25(31)32)24(30)12-21(23)20-11-19(26)9-8-18(20)13-27/h4-9,11-12,14-15H,3,10H2,1-2H3,(H,31,32).
What are the key properties of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid?
4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid has a molecular weight of 464.91 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid is sourced from PubChem (CID 160551023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).