4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C35H31N3O3 — CID 23852582

About 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 23852582) has the molecular formula C35H31N3O3 and a molecular weight of 541.65 g/mol. Its IUPAC name is 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
• PubChem CID: 23852582
• Molecular Formula: C35H31N3O3
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.24
• IUPAC Name: 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
• SMILES: CCOc1ccc(C2=C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)C(c3ccccc3)c3ccccc3O2)cc1
• InChI: InChI=1S/C35H31N3O3/c1-4-40-28-21-19-26(20-22-28)34-30(32(25-13-7-5-8-14-25)29-17-11-12-18-31(29)41-34)23-36-33-24(2)37(3)38(35(33)39)27-15-9-6-10-16-27/h5-23,32H,4H2,1-3H3/b36-23+
• InChIKey: YAJPMUCWDVKQTD-GOJREDGKSA-N
• XLogP: 7.22
• TPSA: 57.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	7.22
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 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 23852582) is 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is CCOc1ccc(C2=C(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)C(c3ccccc3)c3ccccc3O2)cc1.

What is the InChIKey of 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?

The InChIKey is YAJPMUCWDVKQTD-GOJREDGKSA-N. The full InChI is InChI=1S/C35H31N3O3/c1-4-40-28-21-19-26(20-22-28)34-30(32(25-13-7-5-8-14-25)29-17-11-12-18-31(29)41-34)23-36-33-24(2)37(3)38(35(33)39)27-15-9-6-10-16-27/h5-23,32H,4H2,1-3H3/b36-23+.

What are the key properties of 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?

4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 541.65 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-ethoxyphenyl)-4-phenyl-4H-chromen-3-yl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 23852582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).