3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C34H27N5O7 — CID 126289272

About 3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126289272) has the molecular formula C34H27N5O7 and a molecular weight of 617.62 g/mol. Its IUPAC name is 3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126289272
• Molecular Formula: C34H27N5O7
• Molecular Weight: 617.62 g/mol
• Exact Mass: 617.19
• IUPAC Name: 3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cn1
• InChI: InChI=1S/C34H27N5O7/c1-4-9-22-16-21(17-29(44-5-2)32(22)46-31-15-14-23(20-35-31)39(41)42)19-36-38-33(37-26-11-7-6-10-24(26)34(38)40)30-18-25-27(43-3)12-8-13-28(25)45-30/h4,6-8,10-20H,1,5,9H2,2-3H3
• InChIKey: RARUECBYJMNBRT-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 144.11 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.62
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126289272) is 3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is C=CCc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OCC)c1Oc1ccc([N+](=O)[O-])cn1.

What is the InChIKey of 3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is RARUECBYJMNBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O7/c1-4-9-22-16-21(17-29(44-5-2)32(22)46-31-15-14-23(20-35-31)39(41)42)19-36-38-33(37-26-11-7-6-10-24(26)34(38)40)30-18-25-27(43-3)12-8-13-28(25)45-30/h4,6-8,10-20H,1,5,9H2,2-3H3.

What are the key properties of 3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 617.62 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126289272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).