7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one

C27H30N4O4 — CID 139642782

About 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one

7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one (PubChem CID 139642782) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one
• PubChem CID: 139642782
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one
• SMILES: CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3[N+](=O)[O-])OC(=O)c3cccnc32)cc1
• InChI: InChI=1S/C27H30N4O4/c1-5-29(6-2)20-13-11-19(12-14-20)27(25-22(26(32)35-27)10-9-17-28-25)23-16-15-21(30(7-3)8-4)18-24(23)31(33)34/h9-18H,5-8H2,1-4H3
• InChIKey: QYBAEBXLHHYGCO-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 88.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one?

The IUPAC name of 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one (CID 139642782) is 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one.

What is the SMILES notation for 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one?

The canonical SMILES for 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one is CCN(CC)c1ccc(C2(c3ccc(N(CC)CC)cc3[N+](=O)[O-])OC(=O)c3cccnc32)cc1.

What is the InChIKey of 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one?

The InChIKey is QYBAEBXLHHYGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-5-29(6-2)20-13-11-19(12-14-20)27(25-22(26(32)35-27)10-9-17-28-25)23-16-15-21(30(7-3)8-4)18-24(23)31(33)34/h9-18H,5-8H2,1-4H3.

What are the key properties of 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one?

7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one has a molecular weight of 474.56 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(diethylamino)-2-nitrophenyl]-7-[4-(diethylamino)phenyl]furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 139642782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).