3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid

C23H18ClN3O4 — CID 164515250

About 3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid

3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid (PubChem CID 164515250) has the molecular formula C23H18ClN3O4 and a molecular weight of 435.87 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid
• PubChem CID: 164515250
• Molecular Formula: C23H18ClN3O4
• Molecular Weight: 435.87 g/mol
• Exact Mass: 435.10
• IUPAC Name: 3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid
• SMILES: Cc1nc2cnccc2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1
• InChI: InChI=1S/C23H18ClN3O4/c1-14-26-20-13-25-8-7-18(20)22(28)27(14)9-10-31-21-6-5-17(24)12-19(21)15-3-2-4-16(11-15)23(29)30/h2-8,11-13H,9-10H2,1H3,(H,29,30)
• InChIKey: WJHOKCQHBGZSLV-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 94.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.87
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid?

The IUPAC name of 3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid (CID 164515250) is 3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid.

What is the SMILES notation for 3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid?

The canonical SMILES for 3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid is Cc1nc2cnccc2c(=O)n1CCOc1ccc(Cl)cc1-c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid?

The InChIKey is WJHOKCQHBGZSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4/c1-14-26-20-13-25-8-7-18(20)22(28)27(14)9-10-31-21-6-5-17(24)12-19(21)15-3-2-4-16(11-15)23(29)30/h2-8,11-13H,9-10H2,1H3,(H,29,30).

What are the key properties of 3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid?

3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid has a molecular weight of 435.87 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[2-(2-methyl-4-oxopyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 164515250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).