2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid

C26H26ClN3O2 — CID 152693757

About 2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid

2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (PubChem CID 152693757) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
• PubChem CID: 152693757
• Molecular Formula: C26H26ClN3O2
• Molecular Weight: 447.97 g/mol
• Exact Mass: 447.17
• IUPAC Name: 2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)N1CCc2nc(-c3ccc(C=Cc4ccc(Cl)cc4)cc3)ncc2C1
• InChI: InChI=1S/C26H26ClN3O2/c1-17(2)24(26(31)32)30-14-13-23-21(16-30)15-28-25(29-23)20-9-5-18(6-10-20)3-4-19-7-11-22(27)12-8-19/h3-12,15,17,24H,13-14,16H2,1-2H3,(H,31,32)
• InChIKey: ZQCKSRREMOPXSN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.97
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (CID 152693757) is 2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1CCc2nc(-c3ccc(C=Cc4ccc(Cl)cc4)cc3)ncc2C1.

What is the InChIKey of 2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?

The InChIKey is ZQCKSRREMOPXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-17(2)24(26(31)32)30-14-13-23-21(16-30)15-28-25(29-23)20-9-5-18(6-10-20)3-4-19-7-11-22(27)12-8-19/h3-12,15,17,24H,13-14,16H2,1-2H3,(H,31,32).

What are the key properties of 2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?

2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid has a molecular weight of 447.97 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is sourced from PubChem (CID 152693757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).