2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile

C28H21N5O7 — CID 126287725

About 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile

2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile (PubChem CID 126287725) has the molecular formula C28H21N5O7 and a molecular weight of 539.50 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile
• PubChem CID: 126287725
• Molecular Formula: C28H21N5O7
• Molecular Weight: 539.50 g/mol
• Exact Mass: 539.14
• IUPAC Name: 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile
• SMILES: CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N
• InChI: InChI=1S/C28H21N5O7/c1-3-38-24-14-17(13-21(33(35)36)26(24)39-12-11-29)16-30-32-27(31-20-8-5-4-7-18(20)28(32)34)25-15-19-22(37-2)9-6-10-23(19)40-25/h4-10,13-16H,3,12H2,1-2H3
• InChIKey: MVPXHLAWJKLECE-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 155.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile?

The IUPAC name of 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile (CID 126287725) is 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile.

What is the SMILES notation for 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile?

The canonical SMILES for 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile is CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC#N.

What is the InChIKey of 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile?

The InChIKey is MVPXHLAWJKLECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O7/c1-3-38-24-14-17(13-21(33(35)36)26(24)39-12-11-29)16-30-32-27(31-20-8-5-4-7-18(20)28(32)34)25-15-19-22(37-2)9-6-10-23(19)40-25/h4-10,13-16H,3,12H2,1-2H3.

What are the key properties of 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile?

2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile has a molecular weight of 539.50 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]acetonitrile is sourced from PubChem (CID 126287725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).