buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one

C40H42O2 — CID 145272289

About buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one

buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one (PubChem CID 145272289) has the molecular formula C40H42O2 and a molecular weight of 554.77 g/mol. Its IUPAC name is buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one.

Molecular Properties

• Compound Name: buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one
• PubChem CID: 145272289
• Molecular Formula: C40H42O2
• Molecular Weight: 554.77 g/mol
• Exact Mass: 554.32
• IUPAC Name: buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one
• SMILES: C=CC(=O)CCCCc1ccc(C2(c3ccc(CCCOC)cc3)c3ccccc3-c3ccccc32)cc1.C=CC=C
• InChI: InChI=1S/C36H36O2.C4H6/c1-3-31(37)13-5-4-11-27-18-22-29(23-19-27)36(30-24-20-28(21-25-30)12-10-26-38-2)34-16-8-6-14-32(34)33-15-7-9-17-35(33)36;1-3-4-2/h3,6-9,14-25H,1,4-5,10-13,26H2,2H3;3-4H,1-2H2
• InChIKey: VFXSACBPGPGGSI-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.77
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one?

The IUPAC name of buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one (CID 145272289) is buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one.

What is the SMILES notation for buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one?

The canonical SMILES for buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one is C=CC(=O)CCCCc1ccc(C2(c3ccc(CCCOC)cc3)c3ccccc3-c3ccccc32)cc1.C=CC=C.

What is the InChIKey of buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one?

The InChIKey is VFXSACBPGPGGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36O2.C4H6/c1-3-31(37)13-5-4-11-27-18-22-29(23-19-27)36(30-24-20-28(21-25-30)12-10-26-38-2)34-16-8-6-14-32(34)33-15-7-9-17-35(33)36;1-3-4-2/h3,6-9,14-25H,1,4-5,10-13,26H2,2H3;3-4H,1-2H2.

What are the key properties of buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one?

buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one has a molecular weight of 554.77 g/mol, XLogP of 9.45, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;7-[4-[9-[4-(3-methoxypropyl)phenyl]fluoren-9-yl]phenyl]hept-1-en-3-one is sourced from PubChem (CID 145272289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).