3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C42H41N3O4 — CID 126302706

About 3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126302706) has the molecular formula C42H41N3O4 and a molecular weight of 651.81 g/mol. Its IUPAC name is 3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126302706
• Molecular Formula: C42H41N3O4
• Molecular Weight: 651.81 g/mol
• Exact Mass: 651.31
• IUPAC Name: 3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OCC)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C42H41N3O4/c1-7-14-31-22-29(23-39(48-8-2)40(31)49-26-32-17-13-16-30-15-9-10-18-33(30)32)25-43-45-41(44-37-20-12-11-19-34(37)42(45)46)36-24-35(27(3)4)38(47-6)21-28(36)5/h7,9-13,15-25,27H,1,8,14,26H2,2-6H3
• InChIKey: IGGRNDHHDGMDOP-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.81
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126302706) is 3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is C=CCc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(OCC)c1OCc1cccc2ccccc12.

What is the InChIKey of 3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is IGGRNDHHDGMDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N3O4/c1-7-14-31-22-29(23-39(48-8-2)40(31)49-26-32-17-13-16-30-15-9-10-18-33(30)32)25-43-45-41(44-37-20-12-11-19-34(37)42(45)46)36-24-35(27(3)4)38(47-6)21-28(36)5/h7,9-13,15-25,27H,1,8,14,26H2,2-6H3.

What are the key properties of 3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 651.81 g/mol, XLogP of 9.25, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126302706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).