[2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate

C30H34F3NO3 — CID 91251405

IUPAC[2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate
SMILESCCCCCc1c(NCc2ccc(OOC(=O)CCC)c(C)c2)cccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H34F3NO3/c1-4-6-7-10-26-25(23-14-16-24(17-15-23)30(31,32)33)11-8-12-27(26)34-20-22-13-18-28(21(3)19-22)36-37-29(35)9-5-2/h8,11-19,34H,4-7,9-10,20H2,1-3H3
InChIKeyXJCKKFXBPGFLBC-UHFFFAOYSA-N
MW513.60 g/mol
LogP8.66
Rot. Bonds12

About [2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate

[2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate (PubChem CID 91251405) has the molecular formula C30H34F3NO3 and a molecular weight of 513.60 g/mol. Its IUPAC name is [2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate.

Molecular Properties

Compound Name[2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate
PubChem CID91251405
Molecular FormulaC30H34F3NO3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name[2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate
SMILESCCCCCc1c(NCc2ccc(OOC(=O)CCC)c(C)c2)cccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H34F3NO3/c1-4-6-7-10-26-25(23-14-16-24(17-15-23)30(31,32)33)11-8-12-27(26)34-20-22-13-18-28(21(3)19-22)36-37-29(35)9-5-2/h8,11-19,34H,4-7,9-10,20H2,1-3H3
InChIKeyXJCKKFXBPGFLBC-UHFFFAOYSA-N
XLogP8.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[N-butyl-2-methyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetate
CID 18448376
ethyl 2-[2-(ethylaminomethyl)-3-[4-(trifluoromethyl)phenyl]phenyl]acetate
CID 68627660
[4-(butylaminomethyl)-2-methylphenyl] butanoate
CID 90816784
2-methyl-4-propyl-1-[4-(trifluoromethyl)phenyl]benzene
CID 142940681
2-[4-[[N-butanoyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]-2-methylphenoxy]acetic acid
CID 18448320
ethyl 2-[4-[[butyl-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoate
CID 18448411
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
(2-methyl-4-pentylphenyl) trifluoromethanesulfonate
CID 91185525
ethyl 2-methyl-2-[2-methyl-4-[3-oxo-3-[4-[4-(trifluoromethyl)phenyl]anilino]propyl]phenoxy]propanoate
CID 69347184
N-[(4-methoxy-3-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 43758496
2-[4-[butyl-[2-methyl-3-[4-(trifluoromethyl)phenyl]phenyl]sulfamoyl]-2-methylphenoxy]acetate
CID 18448377
[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate
CID 90747453

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate?
The IUPAC name of [2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate (CID 91251405) is [2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate.
What is the SMILES notation for [2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate?
The canonical SMILES for [2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate is CCCCCc1c(NCc2ccc(OOC(=O)CCC)c(C)c2)cccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate?
The InChIKey is XJCKKFXBPGFLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3NO3/c1-4-6-7-10-26-25(23-14-16-24(17-15-23)30(31,32)33)11-8-12-27(26)34-20-22-13-18-28(21(3)19-22)36-37-29(35)9-5-2/h8,11-19,34H,4-7,9-10,20H2,1-3H3.
What are the key properties of [2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate?
[2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate has a molecular weight of 513.60 g/mol, XLogP of 8.66, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[[2-pentyl-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenyl] butaneperoxoate is sourced from PubChem (CID 91251405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).