4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid

C27H25F2N3O4 — CID 178012014

About 4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid

4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid (PubChem CID 178012014) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is 4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid
• PubChem CID: 178012014
• Molecular Formula: C27H25F2N3O4
• Molecular Weight: 493.51 g/mol
• Exact Mass: 493.18
• IUPAC Name: 4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid
• SMILES: C/C=C\c1cc2c(cc1N)N(c1ccc(C(=O)O)cc1)CC(C)(C)N2c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C27H25F2N3O4/c1-4-5-17-12-22-21(14-20(17)30)31(18-8-6-16(7-9-18)25(33)34)15-26(2,3)32(22)19-10-11-23-24(13-19)36-27(28,29)35-23/h4-14H,15,30H2,1-3H3,(H,33,34)/b5-4-
• InChIKey: PTTAUOPKIUTKLR-PLNGDYQASA-N
• XLogP: 6.39
• TPSA: 88.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.51
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid?

The IUPAC name of 4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid (CID 178012014) is 4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid.

What is the SMILES notation for 4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid?

The canonical SMILES for 4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid is C/C=C\c1cc2c(cc1N)N(c1ccc(C(=O)O)cc1)CC(C)(C)N2c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid?

The InChIKey is PTTAUOPKIUTKLR-PLNGDYQASA-N. The full InChI is InChI=1S/C27H25F2N3O4/c1-4-5-17-12-22-21(14-20(17)30)31(18-8-6-16(7-9-18)25(33)34)15-26(2,3)32(22)19-10-11-23-24(13-19)36-27(28,29)35-23/h4-14H,15,30H2,1-3H3,(H,33,34)/b5-4-.

What are the key properties of 4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid?

4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid has a molecular weight of 493.51 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethyl-6-[(Z)-prop-1-enyl]-2H-quinoxalin-1-yl]benzoic acid is sourced from PubChem (CID 178012014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).