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

C25H21ClN2O6 — CID 159466977

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

4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid (PubChem CID 159466977) has the molecular formula C25H21ClN2O6 and a molecular weight of 480.90 g/mol. Its IUPAC name is 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid
• PubChem CID: 159466977
• Molecular Formula: C25H21ClN2O6
• Molecular Weight: 480.90 g/mol
• Exact Mass: 480.11
• IUPAC Name: 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid
• SMILES: CCOC(C(=O)Cc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
• InChI: InChI=1S/C25H21ClN2O6/c1-3-34-24(21(29)10-15-4-6-16(7-5-15)25(31)32)28-14-22(33-2)20(12-23(28)30)19-11-18(26)9-8-17(19)13-27/h4-9,11-12,14,24H,3,10H2,1-2H3,(H,31,32)
• InChIKey: LVHSFTPUCMWMAY-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.90
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid?

The IUPAC name of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid (CID 159466977) is 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid.

What is the SMILES notation for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid?

The canonical SMILES for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid is CCOC(C(=O)Cc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O.

What is the InChIKey of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid?

The InChIKey is LVHSFTPUCMWMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O6/c1-3-34-24(21(29)10-15-4-6-16(7-5-15)25(31)32)28-14-22(33-2)20(12-23(28)30)19-11-18(26)9-8-17(19)13-27/h4-9,11-12,14,24H,3,10H2,1-2H3,(H,31,32).

What are the key properties of 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid?

4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid has a molecular weight of 480.90 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid is sourced from PubChem (CID 159466977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).