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

C67H80F12N2O8 — CID 160548127

IUPAC[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-(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.C=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CCCC(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C34H41F6NO4.C33H39F6NO4/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;1-6-7-8-9-23-10-13-27(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/h6,12-15,17-19,23,25H,2,5,7-11,16,20-22H2,1,3-4H3;10-16,21,24H,4,6-9,17-20H2,1-3,5H3
InChIKeyQXRWFUIULUKMRV-UHFFFAOYSA-N
MW1269.36 g/mol
LogP19.71
Rot. Bonds32

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

[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-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate (PubChem CID 160548127) has the molecular formula C67H80F12N2O8 and a molecular weight of 1269.36 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;[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-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-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 CID160548127
Molecular FormulaC67H80F12N2O8
Molecular Weight1269.36 g/mol
Exact Mass1268.57
IUPAC Name[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-(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.C=CC(=O)OCC(COc1ccc2cc(-c3ccc(CCCCC)cc3OC(F)(F)F)n(CCCC(C)C)c2c1)CC(F)(F)F
InChIInChI=1S/C34H41F6NO4.C33H39F6NO4/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;1-6-7-8-9-23-10-13-27(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/h6,12-15,17-19,23,25H,2,5,7-11,16,20-22H2,1,3-4H3;10-16,21,24H,4,6-9,17-20H2,1-3,5H3
InChIKeyQXRWFUIULUKMRV-UHFFFAOYSA-N
XLogP19.71
TPSA99.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001269.36
LogP ≤ 519.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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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;[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-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-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 (CID 160548127) is [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-(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-(4-methylpentyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] prop-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?
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;[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.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;[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 QXRWFUIULUKMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F6NO4.C33H39F6NO4/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;1-6-7-8-9-23-10-13-27(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/h6,12-15,17-19,23,25H,2,5,7-11,16,20-22H2,1,3-4H3;10-16,21,24H,4,6-9,17-20H2,1-3,5H3.
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-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate?
[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-(2-methylpropyl)-2-[4-pentyl-2-(trifluoromethoxy)phenyl]indol-6-yl]oxymethyl]butyl] 2-methylprop-2-enoate has a molecular weight of 1269.36 g/mol, XLogP of 19.71, 32 rotatable bonds, 0 hydrogen bond donors, and 10 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;[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 160548127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).