[1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate

C36H30F3NO6 — CID 91163105

IUPAC[1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate
SMILESCCC(OC(C)=O)C(=O)OOc1ccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C36H30F3NO6/c1-3-32(44-23(2)41)35(42)46-45-29-17-15-28(16-18-29)43-22-25-11-7-12-26(20-25)33-27(19-24-9-5-4-6-10-24)21-40-34-30(33)13-8-14-31(34)36(37,38)39/h4-18,20-21,32H,3,19,22H2,1-2H3
InChIKeyHOZDPHJDIMIQSU-UHFFFAOYSA-N
MW629.63 g/mol
LogP8.27
Rot. Bonds11

About [1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate

[1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate (PubChem CID 91163105) has the molecular formula C36H30F3NO6 and a molecular weight of 629.63 g/mol. Its IUPAC name is [1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate.

Molecular Properties

Compound Name[1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate
PubChem CID91163105
Molecular FormulaC36H30F3NO6
Molecular Weight629.63 g/mol
Exact Mass629.20
IUPAC Name[1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate
SMILESCCC(OC(C)=O)C(=O)OOc1ccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C36H30F3NO6/c1-3-32(44-23(2)41)35(42)46-45-29-17-15-28(16-18-29)43-22-25-11-7-12-26(20-25)33-27(19-24-9-5-4-6-10-24)21-40-34-30(33)13-8-14-31(34)36(37,38)39/h4-18,20-21,32H,3,19,22H2,1-2H3
InChIKeyHOZDPHJDIMIQSU-UHFFFAOYSA-N
XLogP8.27
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.63
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate with MolForge

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Related Compounds

2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]-2-hydroxyacetic acid
CID 68814496
2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]naphthalen-1-yl]acetic acid
CID 25226692
2-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]-2,5-dimethylphenyl]acetic acid
CID 25225786
(2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 25226504
methyl 2-[4-[[3-[3-[(4-chlorophenyl)methyl]-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenoxy]acetate
CID 91201800
[2-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]thiophen-3-yl] acetate
CID 91507645
3-benzyl-4-[(3-phenylmethoxyphenyl)methyl]-8-(trifluoromethyl)quinoline
CID 141120024
2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
CID 24936142
[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]-[2-(trifluoromethoxy)phenyl]methanamine
CID 87202430
3-[(4-methoxyphenoxy)methyl]-4-phenyl-8-(trifluoromethyl)quinoline
CID 66914038
[2-methyl-4-[[3-[3-phenyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl] acetate
CID 66914712
N-benzyl-3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]-N-methylaniline
CID 141120011

Frequently Asked Questions

What is the IUPAC name of [1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate?
The IUPAC name of [1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate (CID 91163105) is [1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate.
What is the SMILES notation for [1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate?
The canonical SMILES for [1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate is CCC(OC(C)=O)C(=O)OOc1ccc(OCc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of [1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate?
The InChIKey is HOZDPHJDIMIQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3NO6/c1-3-32(44-23(2)41)35(42)46-45-29-17-15-28(16-18-29)43-22-25-11-7-12-26(20-25)33-27(19-24-9-5-4-6-10-24)21-40-34-30(33)13-8-14-31(34)36(37,38)39/h4-18,20-21,32H,3,19,22H2,1-2H3.
What are the key properties of [1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate?
[1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate has a molecular weight of 629.63 g/mol, XLogP of 8.27, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methoxy]phenyl]peroxy-1-oxobutan-2-yl] acetate is sourced from PubChem (CID 91163105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).