3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

C40H39N5O5 — CID 126300340

About 3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one

3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (PubChem CID 126300340) has the molecular formula C40H39N5O5 and a molecular weight of 669.78 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• PubChem CID: 126300340
• Molecular Formula: C40H39N5O5
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.30
• IUPAC Name: 3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1C(C)C
• InChI: InChI=1S/C40H39N5O5/c1-7-49-38-20-26(4)36(22-35(38)25(2)3)39-42-37-11-9-8-10-34(37)40(46)44(39)41-23-30-21-27(5)43(28(30)6)31-16-18-33(19-17-31)50-24-29-12-14-32(15-13-29)45(47)48/h8-23,25H,7,24H2,1-6H3
• InChIKey: LQFMZKOJBKVBNV-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 113.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The IUPAC name of 3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one (CID 126300340) is 3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one.

What is the SMILES notation for 3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The canonical SMILES for 3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(C)n(-c3ccc(OCc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1C(C)C.

What is the InChIKey of 3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

The InChIKey is LQFMZKOJBKVBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O5/c1-7-49-38-20-26(4)36(22-35(38)25(2)3)39-42-37-11-9-8-10-34(37)40(46)44(39)41-23-30-21-27(5)43(28(30)6)31-16-18-33(19-17-31)50-24-29-12-14-32(15-13-29)45(47)48/h8-23,25H,7,24H2,1-6H3.

What are the key properties of 3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one?

3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one has a molecular weight of 669.78 g/mol, XLogP of 8.67, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,5-dimethyl-1-[4-[(4-nitrophenyl)methoxy]phenyl]pyrrol-3-yl]methylideneamino]-2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)quinazolin-4-one is sourced from PubChem (CID 126300340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).