2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione

C35H41NO3 — CID 10414447

About 2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione

2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione (PubChem CID 10414447) has the molecular formula C35H41NO3 and a molecular weight of 523.72 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
• PubChem CID: 10414447
• Molecular Formula: C35H41NO3
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.31
• IUPAC Name: 2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
• SMILES: CCCCC(CC)CN(C)c1ccc(/C=C/C2=CC(=C3C(=O)c4ccccc4C3=O)C=C(C(C)(C)C)O2)cc1
• InChI: InChI=1S/C35H41NO3/c1-7-9-12-24(8-2)23-36(6)27-18-15-25(16-19-27)17-20-28-21-26(22-31(39-28)35(3,4)5)32-33(37)29-13-10-11-14-30(29)34(32)38/h10-11,13-22,24H,7-9,12,23H2,1-6H3/b20-17+
• InChIKey: RYERJCFVXAZBMX-LVZFUZTISA-N
• XLogP: 8.57
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione?

The IUPAC name of 2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione (CID 10414447) is 2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione.

What is the SMILES notation for 2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione?

The canonical SMILES for 2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione is CCCCC(CC)CN(C)c1ccc(/C=C/C2=CC(=C3C(=O)c4ccccc4C3=O)C=C(C(C)(C)C)O2)cc1.

What is the InChIKey of 2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione?

The InChIKey is RYERJCFVXAZBMX-LVZFUZTISA-N. The full InChI is InChI=1S/C35H41NO3/c1-7-9-12-24(8-2)23-36(6)27-18-15-25(16-19-27)17-20-28-21-26(22-31(39-28)35(3,4)5)32-33(37)29-13-10-11-14-30(29)34(32)38/h10-11,13-22,24H,7-9,12,23H2,1-6H3/b20-17+.

What are the key properties of 2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione?

2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione has a molecular weight of 523.72 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-tert-butyl-6-[(E)-2-[4-[2-ethylhexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione is sourced from PubChem (CID 10414447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).