2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one

C34H37IN4O6 — CID 126299534

About 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (PubChem CID 126299534) has the molecular formula C34H37IN4O6 and a molecular weight of 724.60 g/mol. Its IUPAC name is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126299534
• Molecular Formula: C34H37IN4O6
• Molecular Weight: 724.60 g/mol
• Exact Mass: 724.18
• IUPAC Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(=O)N3CCOCC3)c(OC)c2)cc1C(C)C
• InChI: InChI=1S/C34H37IN4O6/c1-6-44-29-15-22(4)26(18-25(29)21(2)3)33-37-28-10-8-7-9-24(28)34(41)39(33)36-19-23-16-27(35)32(30(17-23)42-5)45-20-31(40)38-11-13-43-14-12-38/h7-10,15-19,21H,6,11-14,20H2,1-5H3
• InChIKey: HVRJZXHIIJPNRA-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 104.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one (CID 126299534) is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(I)c(OCC(=O)N3CCOCC3)c(OC)c2)cc1C(C)C.

What is the InChIKey of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?

The InChIKey is HVRJZXHIIJPNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37IN4O6/c1-6-44-29-15-22(4)26(18-25(29)21(2)3)33-37-28-10-8-7-9-24(28)34(41)39(33)36-19-23-16-27(35)32(30(17-23)42-5)45-20-31(40)38-11-13-43-14-12-38/h7-10,15-19,21H,6,11-14,20H2,1-5H3.

What are the key properties of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one?

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one has a molecular weight of 724.60 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[3-iodo-5-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126299534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).