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

C36H45F6NO3 — CID 146390651

IUPAC[4,4,4-trifluoro-2-methyl-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(CCCC(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C36H45F6NO3/c1-7-8-9-12-26-13-16-29(30(18-26)36(40,41)42)32-19-27-14-15-28(20-31(27)43(32)17-10-11-24(2)3)45-22-34(6,21-35(37,38)39)23-46-33(44)25(4)5/h13-16,18-20,24H,4,7-12,17,21-23H2,1-3,5-6H3
InChIKeyOGIWOYDULXLMQQ-UHFFFAOYSA-N
MW653.75 g/mol
LogP10.95
Rot. Bonds16

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

[4,4,4-trifluoro-2-methyl-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate (PubChem CID 146390651) has the molecular formula C36H45F6NO3 and a molecular weight of 653.75 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-methyl-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-methyl-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate
PubChem CID146390651
Molecular FormulaC36H45F6NO3
Molecular Weight653.75 g/mol
Exact Mass653.33
IUPAC Name[4,4,4-trifluoro-2-methyl-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(CCCC(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C36H45F6NO3/c1-7-8-9-12-26-13-16-29(30(18-26)36(40,41)42)32-19-27-14-15-28(20-31(27)43(32)17-10-11-24(2)3)45-22-34(6,21-35(37,38)39)23-46-33(44)25(4)5/h13-16,18-20,24H,4,7-12,17,21-23H2,1-3,5-6H3
InChIKeyOGIWOYDULXLMQQ-UHFFFAOYSA-N
XLogP10.95
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 510.95
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-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
The IUPAC name of [4,4,4-trifluoro-2-methyl-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate (CID 146390651) is [4,4,4-trifluoro-2-methyl-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,4,4-trifluoro-2-methyl-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
The canonical SMILES for [4,4,4-trifluoro-2-methyl-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3C(F)(F)F)n(CCCC(C)C)c2c1)CC(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-methyl-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
The InChIKey is OGIWOYDULXLMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F6NO3/c1-7-8-9-12-26-13-16-29(30(18-26)36(40,41)42)32-19-27-14-15-28(20-31(27)43(32)17-10-11-24(2)3)45-22-34(6,21-35(37,38)39)23-46-33(44)25(4)5/h13-16,18-20,24H,4,7-12,17,21-23H2,1-3,5-6H3.
What are the key properties of [4,4,4-trifluoro-2-methyl-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
[4,4,4-trifluoro-2-methyl-2-[[1-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate has a molecular weight of 653.75 g/mol, XLogP of 10.95, 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-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethyl)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).