[2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate

C32H37F6NO4 — CID 146390777

IUPAC[2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CC)c2c1)CC(F)(F)F
InChIInChI=1S/C32H37F6NO4/c1-6-8-9-10-22-11-14-25(28(15-22)43-32(36,37)38)27-16-23-12-13-24(17-26(23)39(27)7-2)41-19-30(5,18-31(33,34)35)20-42-29(40)21(3)4/h11-17H,3,6-10,18-20H2,1-2,4-5H3
InChIKeyYFMJPJVBEPBNCW-UHFFFAOYSA-N
MW613.64 g/mol
LogP9.42
Rot. Bonds14

About [2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate

[2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate (PubChem CID 146390777) has the molecular formula C32H37F6NO4 and a molecular weight of 613.64 g/mol. Its IUPAC name is [2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate
PubChem CID146390777
Molecular FormulaC32H37F6NO4
Molecular Weight613.64 g/mol
Exact Mass613.26
IUPAC Name[2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CC)c2c1)CC(F)(F)F
InChIInChI=1S/C32H37F6NO4/c1-6-8-9-10-22-11-14-25(28(15-22)43-32(36,37)38)27-16-23-12-13-24(17-26(23)39(27)7-2)41-19-30(5,18-31(33,34)35)20-42-29(40)21(3)4/h11-17H,3,6-10,18-20H2,1-2,4-5H3
InChIKeyYFMJPJVBEPBNCW-UHFFFAOYSA-N
XLogP9.42
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 59.42
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate (CID 146390777) is [2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CC)c2c1)CC(F)(F)F.
What is the InChIKey of [2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate?
The InChIKey is YFMJPJVBEPBNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F6NO4/c1-6-8-9-10-22-11-14-25(28(15-22)43-32(36,37)38)27-16-23-12-13-24(17-26(23)39(27)7-2)41-19-30(5,18-31(33,34)35)20-42-29(40)21(3)4/h11-17H,3,6-10,18-20H2,1-2,4-5H3.
What are the key properties of [2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate?
[2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate has a molecular weight of 613.64 g/mol, XLogP of 9.42, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-ethyl-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]-4,4,4-trifluoro-2-methylbutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).