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

C33H37NO3 — CID 10074518

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

2-[2-tert-butyl-6-[(E)-2-[4-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione (PubChem CID 10074518) has the molecular formula C33H37NO3 and a molecular weight of 495.66 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-[(E)-2-[4-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-tert-butyl-6-[(E)-2-[4-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
• PubChem CID: 10074518
• Molecular Formula: C33H37NO3
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.28
• IUPAC Name: 2-[2-tert-butyl-6-[(E)-2-[4-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione
• SMILES: CCCCCCN(C)c1ccc(/C=C/C2=CC(=C3C(=O)c4ccccc4C3=O)C=C(C(C)(C)C)O2)cc1
• InChI: InChI=1S/C33H37NO3/c1-6-7-8-11-20-34(5)25-17-14-23(15-18-25)16-19-26-21-24(22-29(37-26)33(2,3)4)30-31(35)27-12-9-10-13-28(27)32(30)36/h9-10,12-19,21-22H,6-8,11,20H2,1-5H3/b19-16+
• InChIKey: NWSXSVBDTXHYSO-KNTRCKAVSA-N
• XLogP: 7.94
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	7.94
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': 'Aliphatic_long_chain', '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-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione?

The IUPAC name of 2-[2-tert-butyl-6-[(E)-2-[4-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione (CID 10074518) is 2-[2-tert-butyl-6-[(E)-2-[4-[hexyl(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-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione?

The canonical SMILES for 2-[2-tert-butyl-6-[(E)-2-[4-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione is CCCCCCN(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-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione?

The InChIKey is NWSXSVBDTXHYSO-KNTRCKAVSA-N. The full InChI is InChI=1S/C33H37NO3/c1-6-7-8-11-20-34(5)25-17-14-23(15-18-25)16-19-26-21-24(22-29(37-26)33(2,3)4)30-31(35)27-12-9-10-13-28(27)32(30)36/h9-10,12-19,21-22H,6-8,11,20H2,1-5H3/b19-16+.

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

2-[2-tert-butyl-6-[(E)-2-[4-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione has a molecular weight of 495.66 g/mol, XLogP of 7.94, 8 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-[hexyl(methyl)amino]phenyl]ethenyl]pyran-4-ylidene]indene-1,3-dione is sourced from PubChem (CID 10074518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).