[3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate

C37H45F8NO4 — CID 146391133

IUPAC[3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CCCC(C)C)c2c1
InChIInChI=1S/C37H45F8NO4/c1-6-8-9-12-26-13-16-29(32(22-26)48-5)31-23-27-14-15-28(24-30(27)46(31)19-10-11-25(3)4)49-20-17-34(38,39)36(42,43)37(44,45)35(40,41)18-21-50-33(47)7-2/h7,13-16,22-25H,2,6,8-12,17-21H2,1,3-5H3
InChIKeyPXPNGJNREHKNSV-UHFFFAOYSA-N
MW719.75 g/mol
LogP10.92
Rot. Bonds21

About [3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate

[3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate (PubChem CID 146391133) has the molecular formula C37H45F8NO4 and a molecular weight of 719.75 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate.

Molecular Properties

Compound Name[3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate
PubChem CID146391133
Molecular FormulaC37H45F8NO4
Molecular Weight719.75 g/mol
Exact Mass719.32
IUPAC Name[3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CCCC(C)C)c2c1
InChIInChI=1S/C37H45F8NO4/c1-6-8-9-12-26-13-16-29(32(22-26)48-5)31-23-27-14-15-28(24-30(27)46(31)19-10-11-25(3)4)49-20-17-34(38,39)36(42,43)37(44,45)35(40,41)18-21-50-33(47)7-2/h7,13-16,22-25H,2,6,8-12,17-21H2,1,3-5H3
InChIKeyPXPNGJNREHKNSV-UHFFFAOYSA-N
XLogP10.92
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.75
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate?
The IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate (CID 146391133) is [3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate.
What is the SMILES notation for [3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate?
The canonical SMILES for [3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate is C=CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)n(CCCC(C)C)c2c1.
What is the InChIKey of [3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate?
The InChIKey is PXPNGJNREHKNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45F8NO4/c1-6-8-9-12-26-13-16-29(32(22-26)48-5)31-23-27-14-15-28(24-30(27)46(31)19-10-11-25(3)4)49-20-17-34(38,39)36(42,43)37(44,45)35(40,41)18-21-50-33(47)7-2/h7,13-16,22-25H,2,6,8-12,17-21H2,1,3-5H3.
What are the key properties of [3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate?
[3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate has a molecular weight of 719.75 g/mol, XLogP of 10.92, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,5,6,6-octafluoro-8-[2-(2-methoxy-4-pentylphenyl)-1-(4-methylpentyl)indol-6-yl]oxyoctyl] prop-2-enoate is sourced from PubChem (CID 146391133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).