3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

C30H28ClN3O5 — CID 126287248

About 3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one

3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (PubChem CID 126287248) has the molecular formula C30H28ClN3O5 and a molecular weight of 546.02 g/mol. Its IUPAC name is 3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• PubChem CID: 126287248
• Molecular Formula: C30H28ClN3O5
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.17
• IUPAC Name: 3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one
• SMILES: CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)CC
• InChI: InChI=1S/C30H28ClN3O5/c1-5-18(3)38-28-22(31)14-19(15-26(28)37-6-2)17-32-34-29(33-23-11-8-7-10-20(23)30(34)35)27-16-21-24(36-4)12-9-13-25(21)39-27/h7-18H,5-6H2,1-4H3/t18-/m0/s1
• InChIKey: CMOYNGFCKGBNQT-SFHVURJKSA-N
• XLogP: 6.93
• TPSA: 88.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The IUPAC name of 3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one (CID 126287248) is 3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one.

What is the SMILES notation for 3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The canonical SMILES for 3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(Cl)c1O[C@@H](C)CC.

What is the InChIKey of 3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

The InChIKey is CMOYNGFCKGBNQT-SFHVURJKSA-N. The full InChI is InChI=1S/C30H28ClN3O5/c1-5-18(3)38-28-22(31)14-19(15-26(28)37-6-2)17-32-34-29(33-23-11-8-7-10-20(23)30(34)35)27-16-21-24(36-4)12-9-13-25(21)39-27/h7-18H,5-6H2,1-4H3/t18-/m0/s1.

What are the key properties of 3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one?

3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one has a molecular weight of 546.02 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]methylideneamino]-2-(4-methoxy-1-benzofuran-2-yl)quinazolin-4-one is sourced from PubChem (CID 126287248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).