dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate

C31H26F2N2O5 — CID 70280897

IUPACdibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate
SMILESO=C(NCCc1c(F)cccc1F)Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C31H26F2N2O5/c32-27-12-7-13-28(33)26(27)14-15-34-31(38)35-25-17-23(29(36)39-19-21-8-3-1-4-9-21)16-24(18-25)30(37)40-20-22-10-5-2-6-11-22/h1-13,16-18H,14-15,19-20H2,(H2,34,35,38)
InChIKeyAOSMSONUMBUMJS-UHFFFAOYSA-N
MW544.55 g/mol
LogP6.04
Rot. Bonds10

About dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate

dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate (PubChem CID 70280897) has the molecular formula C31H26F2N2O5 and a molecular weight of 544.55 g/mol. Its IUPAC name is dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate
PubChem CID70280897
Molecular FormulaC31H26F2N2O5
Molecular Weight544.55 g/mol
Exact Mass544.18
IUPAC Namedibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate
SMILESO=C(NCCc1c(F)cccc1F)Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C31H26F2N2O5/c32-27-12-7-13-28(33)26(27)14-15-34-31(38)35-25-17-23(29(36)39-19-21-8-3-1-4-9-21)16-24(18-25)30(37)40-20-22-10-5-2-6-11-22/h1-13,16-18H,14-15,19-20H2,(H2,34,35,38)
InChIKeyAOSMSONUMBUMJS-UHFFFAOYSA-N
XLogP6.04
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(2,6-difluorophenyl)ethyl]-3-(2-phenylethyl)urea
CID 60541307
(2,6-difluorophenyl)methyl 3,5-diaminobenzoate
CID 114932965
benzyl 2,3-difluorobenzoate
CID 62867579
1-(3-hydroxyphenyl)-3-(2-phenylethyl)urea
CID 108888024
benzyl 3,4,5-trihydroxybenzoate
CID 16656514
1-(3-fluoro-4-hydroxyphenyl)-3-(2-phenylethyl)urea
CID 69008943
benzyl benzoate
CID 2345
1-[2-(2,6-difluorophenyl)ethyl]-3-(2-methoxyethyl)urea
CID 47329826
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
4-[2-(3-fluorophenyl)ethylcarbamoylamino]benzoic acid
CID 108901120
4-(2-phenylethylcarbamoylamino)benzamide
CID 108888099
1-[2-(4-fluorophenyl)ethyl]-3-[3-(phenylcarbamoylamino)phenyl]urea
CID 52596306

Frequently Asked Questions

What is the IUPAC name of dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate (CID 70280897) is dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate is O=C(NCCc1c(F)cccc1F)Nc1cc(C(=O)OCc2ccccc2)cc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate?
The InChIKey is AOSMSONUMBUMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N2O5/c32-27-12-7-13-28(33)26(27)14-15-34-31(38)35-25-17-23(29(36)39-19-21-8-3-1-4-9-21)16-24(18-25)30(37)40-20-22-10-5-2-6-11-22/h1-13,16-18H,14-15,19-20H2,(H2,34,35,38).
What are the key properties of dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate?
dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate has a molecular weight of 544.55 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 5-[2-(2,6-difluorophenyl)ethylcarbamoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 70280897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).