[4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate

C34H41F6NO3 — CID 146390653

IUPAC[4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(CCCCC)c2c1)CC(F)(F)F
InChIInChI=1S/C34H41F6NO3/c1-5-8-10-12-24-13-16-27(28(18-24)34(38,39)40)30-19-25-14-15-26(20-29(25)41(30)17-11-9-6-2)43-22-32(4,21-33(35,36)37)23-44-31(42)7-3/h7,13-16,18-20H,3,5-6,8-12,17,21-23H2,1-2,4H3
InChIKeyAGYRSIBORBBVGY-UHFFFAOYSA-N
MW625.69 g/mol
LogP10.32
Rot. Bonds16

About [4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate

[4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate (PubChem CID 146390653) has the molecular formula C34H41F6NO3 and a molecular weight of 625.69 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate
PubChem CID146390653
Molecular FormulaC34H41F6NO3
Molecular Weight625.69 g/mol
Exact Mass625.30
IUPAC Name[4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(CCCCC)c2c1)CC(F)(F)F
InChIInChI=1S/C34H41F6NO3/c1-5-8-10-12-24-13-16-27(28(18-24)34(38,39)40)30-19-25-14-15-26(20-29(25)41(30)17-11-9-6-2)43-22-32(4,21-33(35,36)37)23-44-31(42)7-3/h7,13-16,18-20H,3,5-6,8-12,17,21-23H2,1-2,4H3
InChIKeyAGYRSIBORBBVGY-UHFFFAOYSA-N
XLogP10.32
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.69
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate?
The IUPAC name of [4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate (CID 146390653) is [4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate.
What is the SMILES notation for [4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate?
The canonical SMILES for [4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate is C=CC(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(CCCCC)c2c1)CC(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate?
The InChIKey is AGYRSIBORBBVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F6NO3/c1-5-8-10-12-24-13-16-27(28(18-24)34(38,39)40)30-19-25-14-15-26(20-29(25)41(30)17-11-9-6-2)43-22-32(4,21-33(35,36)37)23-44-31(42)7-3/h7,13-16,18-20H,3,5-6,8-12,17,21-23H2,1-2,4H3.
What are the key properties of [4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate?
[4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate has a molecular weight of 625.69 g/mol, XLogP of 10.32, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-methyl-2-[[1-pentyl-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate is sourced from PubChem (CID 146390653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).