ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate

C29H30F3NO4 — CID 58148931

IUPACethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(C)cc2CN(CC)C(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30F3NO4/c1-4-33(28(35)37-19-21-9-7-6-8-10-21)18-24-13-20(3)11-12-26(24)23-14-22(16-27(34)36-5-2)15-25(17-23)29(30,31)32/h6-15,17H,4-5,16,18-19H2,1-3H3
InChIKeyYGGMVLYXGPIMSR-UHFFFAOYSA-N
MW513.56 g/mol
LogP6.95
Rot. Bonds9

About ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate

ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate (PubChem CID 58148931) has the molecular formula C29H30F3NO4 and a molecular weight of 513.56 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
PubChem CID58148931
Molecular FormulaC29H30F3NO4
Molecular Weight513.56 g/mol
Exact Mass513.21
IUPAC Nameethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(C)cc2CN(CC)C(=O)OCc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H30F3NO4/c1-4-33(28(35)37-19-21-9-7-6-8-10-21)18-24-13-20(3)11-12-26(24)23-14-22(16-27(34)36-5-2)15-25(17-23)29(30,31)32/h6-15,17H,4-5,16,18-19H2,1-3H3
InChIKeyYGGMVLYXGPIMSR-UHFFFAOYSA-N
XLogP6.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate (CID 58148931) is ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(-c2ccc(C)cc2CN(CC)C(=O)OCc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
The InChIKey is YGGMVLYXGPIMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO4/c1-4-33(28(35)37-19-21-9-7-6-8-10-21)18-24-13-20(3)11-12-26(24)23-14-22(16-27(34)36-5-2)15-25(17-23)29(30,31)32/h6-15,17H,4-5,16,18-19H2,1-3H3.
What are the key properties of ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate?
ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate has a molecular weight of 513.56 g/mol, XLogP of 6.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[ethyl(phenylmethoxycarbonyl)amino]methyl]-4-methylphenyl]-5-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 58148931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).