[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate

C29H34F3NO5 — CID 91394225

IUPAC[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
SMILESCCCCCCC#Cc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)OOC(=O)C(CC)OC(C)=O)cc1
InChIInChI=1S/C29H34F3NO5/c1-4-6-7-8-9-10-11-23-12-14-24(15-13-23)20-33(38-37-28(35)27(5-2)36-22(3)34)21-25-16-18-26(19-17-25)29(30,31)32/h12-19,27H,4-9,20-21H2,1-3H3
InChIKeyDQSCXKGWSNOOES-UHFFFAOYSA-N
MW533.59 g/mol
LogP6.76
Rot. Bonds13

About [1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate

[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate (PubChem CID 91394225) has the molecular formula C29H34F3NO5 and a molecular weight of 533.59 g/mol. Its IUPAC name is [1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
PubChem CID91394225
Molecular FormulaC29H34F3NO5
Molecular Weight533.59 g/mol
Exact Mass533.24
IUPAC Name[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
SMILESCCCCCCC#Cc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)OOC(=O)C(CC)OC(C)=O)cc1
InChIInChI=1S/C29H34F3NO5/c1-4-6-7-8-9-10-11-23-12-14-24(15-13-23)20-33(38-37-28(35)27(5-2)36-22(3)34)21-25-16-18-26(19-17-25)29(30,31)32/h12-19,27H,4-9,20-21H2,1-3H3
InChIKeyDQSCXKGWSNOOES-UHFFFAOYSA-N
XLogP6.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate?
The IUPAC name of [1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate (CID 91394225) is [1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate.
What is the SMILES notation for [1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate?
The canonical SMILES for [1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate is CCCCCCC#Cc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)OOC(=O)C(CC)OC(C)=O)cc1.
What is the InChIKey of [1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate?
The InChIKey is DQSCXKGWSNOOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO5/c1-4-6-7-8-9-10-11-23-12-14-24(15-13-23)20-33(38-37-28(35)27(5-2)36-22(3)34)21-25-16-18-26(19-17-25)29(30,31)32/h12-19,27H,4-9,20-21H2,1-3H3.
What are the key properties of [1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate?
[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate has a molecular weight of 533.59 g/mol, XLogP of 6.76, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 91394225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).