7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile

C33H37NO3 — CID 71094053

About 7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile

7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile (PubChem CID 71094053) has the molecular formula C33H37NO3 and a molecular weight of 495.66 g/mol. Its IUPAC name is 7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile
• PubChem CID: 71094053
• Molecular Formula: C33H37NO3
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.28
• IUPAC Name: 7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile
• SMILES: CCC1(COCCCCCCOc2ccc(-c3ccc4c(c3)C(C)c3cc(C#N)ccc3-4)cc2)COC1
• InChI: InChI=1S/C33H37NO3/c1-3-33(22-36-23-33)21-35-16-6-4-5-7-17-37-28-12-9-26(10-13-28)27-11-15-30-29-14-8-25(20-34)18-31(29)24(2)32(30)19-27/h8-15,18-19,24H,3-7,16-17,21-23H2,1-2H3
• InChIKey: RQYQEERPXZTSFV-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 51.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile?

The IUPAC name of 7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile (CID 71094053) is 7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile.

What is the SMILES notation for 7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile?

The canonical SMILES for 7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile is CCC1(COCCCCCCOc2ccc(-c3ccc4c(c3)C(C)c3cc(C#N)ccc3-4)cc2)COC1.

What is the InChIKey of 7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile?

The InChIKey is RQYQEERPXZTSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO3/c1-3-33(22-36-23-33)21-35-16-6-4-5-7-17-37-28-12-9-26(10-13-28)27-11-15-30-29-14-8-25(20-34)18-31(29)24(2)32(30)19-27/h8-15,18-19,24H,3-7,16-17,21-23H2,1-2H3.

What are the key properties of 7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile?

7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile has a molecular weight of 495.66 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-9-methyl-9H-fluorene-2-carbonitrile is sourced from PubChem (CID 71094053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).