benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate

C29H26FNO3 — CID 91171829

IUPACbenzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate
SMILESCc1c(F)cc(N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)OOCc1ccccc1
InChIInChI=1S/C29H26FNO3/c1-22-27(29(32)34-33-21-25-15-9-4-10-16-25)17-26(18-28(22)30)31(19-23-11-5-2-6-12-23)20-24-13-7-3-8-14-24/h2-18H,19-21H2,1H3
InChIKeyANIVNGUJLIYALG-UHFFFAOYSA-N
MW455.53 g/mol
LogP6.63
Rot. Bonds9

About benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate

benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate (PubChem CID 91171829) has the molecular formula C29H26FNO3 and a molecular weight of 455.53 g/mol. Its IUPAC name is benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate.

Molecular Properties

Compound Namebenzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate
PubChem CID91171829
Molecular FormulaC29H26FNO3
Molecular Weight455.53 g/mol
Exact Mass455.19
IUPAC Namebenzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate
SMILESCc1c(F)cc(N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)OOCc1ccccc1
InChIInChI=1S/C29H26FNO3/c1-22-27(29(32)34-33-21-25-15-9-4-10-16-25)17-26(18-28(22)30)31(19-23-11-5-2-6-12-23)20-24-13-7-3-8-14-24/h2-18H,19-21H2,1H3
InChIKeyANIVNGUJLIYALG-UHFFFAOYSA-N
XLogP6.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(dibenzylamino)-2,6-difluorophenyl]methylidene]butanoic acid
CID 68720645
2-amino-5-(dibenzylamino)benzoic acid
CID 91288703
5-(dibenzylamino)-4,6-dimethylbenzene-1,3-dicarboxylic acid
CID 155682286
methyl 2-amino-5-[benzyl(ethyl)amino]benzoate
CID 61307302
3-fluoro-4-methyl-5-phenylmethoxybenzoic acid
CID 67217575
benzyl 5-methoxy-3-methyl-2-nitrobenzenecarboperoxoate
CID 87721315
ethyl 5-(dibenzylamino)-3-methyl-1H-indole-2-carboxylate
CID 102170436
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
N,N-dibenzyl-5-fluoro-4-methyl-2-phenylmethoxyaniline
CID 167437602
1-[3-[4-(dibenzylamino)-2,6-dimethylphenoxy]-2-methoxy-6-phenylmethoxyphenyl]ethanone
CID 139998717
[3-(dibenzylamino)-5-methylphenyl] prop-2-enoate
CID 58984002
4-(dibenzylamino)-2,6-dimethylbenzaldehyde
CID 86163610

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate?
The IUPAC name of benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate (CID 91171829) is benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate.
What is the SMILES notation for benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate?
The canonical SMILES for benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate is Cc1c(F)cc(N(Cc2ccccc2)Cc2ccccc2)cc1C(=O)OOCc1ccccc1.
What is the InChIKey of benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate?
The InChIKey is ANIVNGUJLIYALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FNO3/c1-22-27(29(32)34-33-21-25-15-9-4-10-16-25)17-26(18-28(22)30)31(19-23-11-5-2-6-12-23)20-24-13-7-3-8-14-24/h2-18H,19-21H2,1H3.
What are the key properties of benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate?
benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate has a molecular weight of 455.53 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(dibenzylamino)-3-fluoro-2-methylbenzenecarboperoxoate is sourced from PubChem (CID 91171829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).