6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

C31H31BrFN3O3 — CID 126332135

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (PubChem CID 126332135) has the molecular formula C31H31BrFN3O3 and a molecular weight of 592.51 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• PubChem CID: 126332135
• Molecular Formula: C31H31BrFN3O3
• Molecular Weight: 592.51 g/mol
• Exact Mass: 591.15
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one
• SMILES: C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C31H31BrFN3O3/c1-5-8-23-15-22(16-28(38-7-3)29(23)39-19-21-9-12-25(33)13-10-21)18-34-36-30(20(4)6-2)35-27-14-11-24(32)17-26(27)31(36)37/h5,9-18,20H,1,6-8,19H2,2-4H3/t20-/m0/s1
• InChIKey: FHPVMRXGAWDEFG-FQEVSTJZSA-N
• XLogP: 7.40
• TPSA: 65.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.51
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one (CID 126332135) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is C=CCc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCc1ccc(F)cc1.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

The InChIKey is FHPVMRXGAWDEFG-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H31BrFN3O3/c1-5-8-23-15-22(16-28(38-7-3)29(23)39-19-21-9-12-25(33)13-10-21)18-34-36-30(20(4)6-2)35-27-14-11-24(32)17-26(27)31(36)37/h5,9-18,20H,1,6-8,19H2,2-4H3/t20-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one has a molecular weight of 592.51 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126332135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).