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

C33H39F6NO4 — CID 146390645

IUPAC[4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CC(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C33H39F6NO4/c1-6-7-8-9-23-10-13-27(30(14-23)44-33(37,38)39)29-15-25-11-12-26(16-28(25)40(29)18-21(2)3)42-19-24(17-32(34,35)36)20-43-31(41)22(4)5/h10-16,21,24H,4,6-9,17-20H2,1-3,5H3
InChIKeyJBRKTUJQAGQPDO-UHFFFAOYSA-N
MW627.67 g/mol
LogP9.66
Rot. Bonds15

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

[4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate (PubChem CID 146390645) has the molecular formula C33H39F6NO4 and a molecular weight of 627.67 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate
PubChem CID146390645
Molecular FormulaC33H39F6NO4
Molecular Weight627.67 g/mol
Exact Mass627.28
IUPAC Name[4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CC(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C33H39F6NO4/c1-6-7-8-9-23-10-13-27(30(14-23)44-33(37,38)39)29-15-25-11-12-26(16-28(25)40(29)18-21(2)3)42-19-24(17-32(34,35)36)20-43-31(41)22(4)5/h10-16,21,24H,4,6-9,17-20H2,1-3,5H3
InChIKeyJBRKTUJQAGQPDO-UHFFFAOYSA-N
XLogP9.66
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.67
LogP ≤ 59.66
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 [4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
The IUPAC name of [4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate (CID 146390645) is [4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
The canonical SMILES for [4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CC(C)C)c2c1)CC(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
The InChIKey is JBRKTUJQAGQPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F6NO4/c1-6-7-8-9-23-10-13-27(30(14-23)44-33(37,38)39)29-15-25-11-12-26(16-28(25)40(29)18-21(2)3)42-19-24(17-32(34,35)36)20-43-31(41)22(4)5/h10-16,21,24H,4,6-9,17-20H2,1-3,5H3.
What are the key properties of [4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
[4,4,4-trifluoro-2-[[1-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate has a molecular weight of 627.67 g/mol, XLogP of 9.66, 15 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-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146390645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).