5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione

C33H27N3O7 — CID 91389039

About 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione

5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione (PubChem CID 91389039) has the molecular formula C33H27N3O7 and a molecular weight of 577.59 g/mol. Its IUPAC name is 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione.

Molecular Properties

• Compound Name: 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione
• PubChem CID: 91389039
• Molecular Formula: C33H27N3O7
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.18
• IUPAC Name: 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione
• SMILES: COCCOc1cc2ncnc(/N=C3\CC(=O)C(Oc4ccc(C(=O)C=Cc5ccccc5)cc4)=CC3=O)c2cc1OC
• InChI: InChI=1S/C33H27N3O7/c1-40-14-15-42-32-18-25-24(16-31(32)41-2)33(35-20-34-25)36-26-17-29(39)30(19-28(26)38)43-23-11-9-22(10-12-23)27(37)13-8-21-6-4-3-5-7-21/h3-13,16,18-20H,14-15,17H2,1-2H3/b13-8?,36-26+
• InChIKey: CCJSLJBEKUXCCV-IIVRCXKESA-N
• XLogP: 5.14
• TPSA: 126.27 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione?

The IUPAC name of 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione (CID 91389039) is 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione.

What is the SMILES notation for 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione?

The canonical SMILES for 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione is COCCOc1cc2ncnc(/N=C3\CC(=O)C(Oc4ccc(C(=O)C=Cc5ccccc5)cc4)=CC3=O)c2cc1OC.

What is the InChIKey of 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione?

The InChIKey is CCJSLJBEKUXCCV-IIVRCXKESA-N. The full InChI is InChI=1S/C33H27N3O7/c1-40-14-15-42-32-18-25-24(16-31(32)41-2)33(35-20-34-25)36-26-17-29(39)30(19-28(26)38)43-23-11-9-22(10-12-23)27(37)13-8-21-6-4-3-5-7-21/h3-13,16,18-20H,14-15,17H2,1-2H3/b13-8?,36-26+.

What are the key properties of 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione?

5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione has a molecular weight of 577.59 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]imino-2-[4-(3-phenylprop-2-enoyl)phenoxy]cyclohex-2-ene-1,4-dione is sourced from PubChem (CID 91389039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).