3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C30H33N3O3 — CID 126288888

About 3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126288888) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126288888
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: 3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CC[C@H](C)Oc1ccccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O
• InChI: InChI=1S/C30H33N3O3/c1-7-21(5)36-27-15-11-8-12-22(27)18-31-33-29(32-26-14-10-9-13-23(26)30(33)34)25-17-24(19(2)3)28(35-6)16-20(25)4/h8-19,21H,7H2,1-6H3/t21-/m0/s1
• InChIKey: QFSBKUTWXMCWRW-NRFANRHFSA-N
• XLogP: 6.56
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126288888) is 3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CC[C@H](C)Oc1ccccc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O.

What is the InChIKey of 3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is QFSBKUTWXMCWRW-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-7-21(5)36-27-15-11-8-12-22(27)18-31-33-29(32-26-14-10-9-13-23(26)30(33)34)25-17-24(19(2)3)28(35-6)16-20(25)4/h8-19,21H,7H2,1-6H3/t21-/m0/s1.

What are the key properties of 3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 483.61 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126288888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).