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

C34H41F6NO4 — CID 146390649

IUPAC[4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CCCC(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C34H41F6NO4/c1-5-7-8-11-24-12-15-28(31(17-24)45-34(38,39)40)30-18-26-13-14-27(19-29(26)41(30)16-9-10-23(3)4)43-21-25(20-33(35,36)37)22-44-32(42)6-2/h6,12-15,17-19,23,25H,2,5,7-11,16,20-22H2,1,3-4H3
InChIKeyRHKXLPBCPHHDKB-UHFFFAOYSA-N
MW641.69 g/mol
LogP10.05
Rot. Bonds17

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

[4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate (PubChem CID 146390649) has the molecular formula C34H41F6NO4 and a molecular weight of 641.69 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate
PubChem CID146390649
Molecular FormulaC34H41F6NO4
Molecular Weight641.69 g/mol
Exact Mass641.29
IUPAC Name[4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate
SMILESC=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CCCC(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C34H41F6NO4/c1-5-7-8-11-24-12-15-28(31(17-24)45-34(38,39)40)30-18-26-13-14-27(19-29(26)41(30)16-9-10-23(3)4)43-21-25(20-33(35,36)37)22-44-32(42)6-2/h6,12-15,17-19,23,25H,2,5,7-11,16,20-22H2,1,3-4H3
InChIKeyRHKXLPBCPHHDKB-UHFFFAOYSA-N
XLogP10.05
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.69
LogP ≤ 510.05
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'}

Analyze [4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate?
The IUPAC name of [4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate (CID 146390649) is [4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate.
What is the SMILES notation for [4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate?
The canonical SMILES for [4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate is C=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CCCC(C)C)c2c1)CC(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate?
The InChIKey is RHKXLPBCPHHDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F6NO4/c1-5-7-8-11-24-12-15-28(31(17-24)45-34(38,39)40)30-18-26-13-14-27(19-29(26)41(30)16-9-10-23(3)4)43-21-25(20-33(35,36)37)22-44-32(42)6-2/h6,12-15,17-19,23,25H,2,5,7-11,16,20-22H2,1,3-4H3.
What are the key properties of [4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate?
[4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate has a molecular weight of 641.69 g/mol, XLogP of 10.05, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-2-enoate is sourced from PubChem (CID 146390649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).