2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid

C26H27NO5 — CID 19087852

IUPAC2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid
SMILESCCCCc1cc(=O)c(C(=O)OCC)cn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H27NO5/c1-3-5-8-20-15-24(28)23(26(31)32-4-2)17-27(20)16-18-11-13-19(14-12-18)21-9-6-7-10-22(21)25(29)30/h6-7,9-15,17H,3-5,8,16H2,1-2H3,(H,29,30)
InChIKeyIZDDXGHWOAMZOW-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.78
Rot. Bonds9

About 2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid

2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid (PubChem CID 19087852) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid
PubChem CID19087852
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid
SMILESCCCCc1cc(=O)c(C(=O)OCC)cn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H27NO5/c1-3-5-8-20-15-24(28)23(26(31)32-4-2)17-27(20)16-18-11-13-19(14-12-18)21-9-6-7-10-22(21)25(29)30/h6-7,9-15,17H,3-5,8,16H2,1-2H3,(H,29,30)
InChIKeyIZDDXGHWOAMZOW-UHFFFAOYSA-N
XLogP4.78
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid (CID 19087852) is 2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid is CCCCc1cc(=O)c(C(=O)OCC)cn1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid?
The InChIKey is IZDDXGHWOAMZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-3-5-8-20-15-24(28)23(26(31)32-4-2)17-27(20)16-18-11-13-19(14-12-18)21-9-6-7-10-22(21)25(29)30/h6-7,9-15,17H,3-5,8,16H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid?
2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid has a molecular weight of 433.50 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-5-ethoxycarbonyl-4-oxo-1-pyridinyl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 19087852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).