3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid

C23H20N2O5 — CID 118633154

IUPAC3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)O)cc(-c2ccncc2)c1
InChIInChI=1S/C23H20N2O5/c1-3-30-21-5-4-16(14(2)26)13-20(21)25-22(27)18-10-17(11-19(12-18)23(28)29)15-6-8-24-9-7-15/h4-13H,3H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyRTKJFOVNLSZOFC-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.30
Rot. Bonds7

About 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid

3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid (PubChem CID 118633154) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid
PubChem CID118633154
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid
SMILESCCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)O)cc(-c2ccncc2)c1
InChIInChI=1S/C23H20N2O5/c1-3-30-21-5-4-16(14(2)26)13-20(21)25-22(27)18-10-17(11-19(12-18)23(28)29)15-6-8-24-9-7-15/h4-13H,3H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyRTKJFOVNLSZOFC-UHFFFAOYSA-N
XLogP4.30
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
4-Methoxy-3-[(pyridin-3-ylmethyl)-amino]-benzoic acid
CID 3162138
2-[5-[2-(3-Methoxyphenyl)ethanoylamino]-2-Oxidanyl-Phenyl]pyridine-4-Carboxylic Acid
CID 135567042
3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-phenyl}-2-{3-[(2,2-dimethyl-propionyl)-isobutyl-amino]-4-ethoxy-phenyl}-propionic acid
CID 11262030
3-{4-[(3,5-Dichloro-pyridine-4-carbonyl)-amino]-phenyl}-2-{3-[(2,2-dimethyl-propionyl)-isobutyl-amino]-4-propoxy-phenyl}-propionic acid
CID 44392041
3-(4-hydroxyphenyl)-N-(6-methoxypyridin-3-yl)benzamide
CID 2463899
2-(4-benzoylphenoxy)-N-pyridin-3-ylacetamide
CID 2534340
3-(3-Dimethylamino-propyl)-4-methoxy-N-(4-pyridin-4-yl-phenyl)-benzamide
CID 10068933
4-methoxy-3-(4-methylpiperazin-1-yl)-N-(4-pyridin-4-ylphenyl)benzamide
CID 10250531
(S)-4-Carbamoyl-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10574795

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid?
The IUPAC name of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid (CID 118633154) is 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid.
What is the SMILES notation for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid?
The canonical SMILES for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid is CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)O)cc(-c2ccncc2)c1.
What is the InChIKey of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid?
The InChIKey is RTKJFOVNLSZOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-3-30-21-5-4-16(14(2)26)13-20(21)25-22(27)18-10-17(11-19(12-18)23(28)29)15-6-8-24-9-7-15/h4-13H,3H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid?
3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid has a molecular weight of 404.42 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid is sourced from PubChem (CID 118633154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).