2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

C22H17ClFN3O2 — CID 175236386

About 2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid

2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (PubChem CID 175236386) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is 2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
• PubChem CID: 175236386
• Molecular Formula: C22H17ClFN3O2
• Molecular Weight: 409.85 g/mol
• Exact Mass: 409.10
• IUPAC Name: 2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
• SMILES: O=C(O)N1CCc2nc(-c3ccc(C=Cc4ccc(Cl)cc4F)cc3)ncc2C1
• InChI: InChI=1S/C22H17ClFN3O2/c23-18-8-7-15(19(24)11-18)4-1-14-2-5-16(6-3-14)21-25-12-17-13-27(22(28)29)10-9-20(17)26-21/h1-8,11-12H,9-10,13H2,(H,28,29)
• InChIKey: RVZYLZMZAYGSSW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.85
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?

The IUPAC name of 2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid (CID 175236386) is 2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid.

What is the SMILES notation for 2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?

The canonical SMILES for 2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is O=C(O)N1CCc2nc(-c3ccc(C=Cc4ccc(Cl)cc4F)cc3)ncc2C1.

What is the InChIKey of 2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?

The InChIKey is RVZYLZMZAYGSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c23-18-8-7-15(19(24)11-18)4-1-14-2-5-16(6-3-14)21-25-12-17-13-27(22(28)29)10-9-20(17)26-21/h1-8,11-12H,9-10,13H2,(H,28,29).

What are the key properties of 2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid?

2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 409.85 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(4-chloro-2-fluorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175236386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).