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

C39H37N3O4 — CID 126311628

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126311628) has the molecular formula C39H37N3O4 and a molecular weight of 611.74 g/mol. Its IUPAC name is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126311628
• Molecular Formula: C39H37N3O4
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.28
• IUPAC Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OCc2cccc3ccccc23)cc1C(C)C
• InChI: InChI=1S/C39H37N3O4/c1-6-45-36-21-26(4)33(22-32(36)25(2)3)38-41-34-19-10-9-18-31(34)39(43)42(38)40-23-28-15-12-20-35(44-5)37(28)46-24-29-16-11-14-27-13-7-8-17-30(27)29/h7-23,25H,6,24H2,1-5H3
• InChIKey: NFHWQHSMAKEGAQ-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126311628) is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OC)c2OCc2cccc3ccccc23)cc1C(C)C.

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

The InChIKey is NFHWQHSMAKEGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N3O4/c1-6-45-36-21-26(4)33(22-32(36)25(2)3)38-41-34-19-10-9-18-31(34)39(43)42(38)40-23-28-15-12-20-35(44-5)37(28)46-24-29-16-11-14-27-13-7-8-17-30(27)29/h7-23,25H,6,24H2,1-5H3.

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 611.74 g/mol, XLogP of 8.52, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-methoxy-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126311628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).