methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate

C33H33F2NO2 — CID 20699848

IUPACmethyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate
SMILESCCCCc1ccccc1N(Cc1cc(F)cc(F)c1)Cc1ccc(C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C33H33F2NO2/c1-4-5-11-26-12-7-9-14-32(26)36(22-25-17-27(34)20-28(35)18-25)21-24-15-16-30(33(37)38-3)31(19-24)29-13-8-6-10-23(29)2/h6-10,12-20H,4-5,11,21-22H2,1-3H3
InChIKeyIMAGBCYXXKRYLE-UHFFFAOYSA-N
MW513.63 g/mol
LogP8.28
Rot. Bonds10

About methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate

methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate (PubChem CID 20699848) has the molecular formula C33H33F2NO2 and a molecular weight of 513.63 g/mol. Its IUPAC name is methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate
PubChem CID20699848
Molecular FormulaC33H33F2NO2
Molecular Weight513.63 g/mol
Exact Mass513.25
IUPAC Namemethyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate
SMILESCCCCc1ccccc1N(Cc1cc(F)cc(F)c1)Cc1ccc(C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C33H33F2NO2/c1-4-5-11-26-12-7-9-14-32(26)36(22-25-17-27(34)20-28(35)18-25)21-24-15-16-30(33(37)38-3)31(19-24)29-13-8-6-10-23(29)2/h6-10,12-20H,4-5,11,21-22H2,1-3H3
InChIKeyIMAGBCYXXKRYLE-UHFFFAOYSA-N
XLogP8.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate (CID 20699848) is methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate is CCCCc1ccccc1N(Cc1cc(F)cc(F)c1)Cc1ccc(C(=O)OC)c(-c2ccccc2C)c1.
What is the InChIKey of methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate?
The InChIKey is IMAGBCYXXKRYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2NO2/c1-4-5-11-26-12-7-9-14-32(26)36(22-25-17-27(34)20-28(35)18-25)21-24-15-16-30(33(37)38-3)31(19-24)29-13-8-6-10-23(29)2/h6-10,12-20H,4-5,11,21-22H2,1-3H3.
What are the key properties of methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate has a molecular weight of 513.63 g/mol, XLogP of 8.28, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-butyl-N-[(3,5-difluorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20699848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).