dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate

C22H23NO6 — CID 4827310

IUPACdimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCC(=O)NC2CCCc3ccccc32)cc(C(=O)OC)c1
InChIInChI=1S/C22H23NO6/c1-27-21(25)15-10-16(22(26)28-2)12-17(11-15)29-13-20(24)23-19-9-5-7-14-6-3-4-8-18(14)19/h3-4,6,8,10-12,19H,5,7,9,13H2,1-2H3,(H,23,24)
InChIKeyMOYRGPGFLBIBJW-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.83
Rot. Bonds6

About dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate

dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate (PubChem CID 4827310) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate
PubChem CID4827310
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Namedimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCC(=O)NC2CCCc3ccccc32)cc(C(=O)OC)c1
InChIInChI=1S/C22H23NO6/c1-27-21(25)15-10-16(22(26)28-2)12-17(11-15)29-13-20(24)23-19-9-5-7-14-6-3-4-8-18(14)19/h3-4,6,8,10-12,19H,5,7,9,13H2,1-2H3,(H,23,24)
InChIKeyMOYRGPGFLBIBJW-UHFFFAOYSA-N
XLogP2.83
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate (CID 4827310) is dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OCC(=O)NC2CCCc3ccccc32)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate?
The InChIKey is MOYRGPGFLBIBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-27-21(25)15-10-16(22(26)28-2)12-17(11-15)29-13-20(24)23-19-9-5-7-14-6-3-4-8-18(14)19/h3-4,6,8,10-12,19H,5,7,9,13H2,1-2H3,(H,23,24).
What are the key properties of dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate?
dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate has a molecular weight of 397.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4827310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).