bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate

C22H24O8 — CID 19746975

IUPACbis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate
SMILESCCOC(=O)C(C)OC(=O)c1ccc2cc(C(=O)OC(C)C(=O)OCC)ccc2c1
InChIInChI=1S/C22H24O8/c1-5-27-19(23)13(3)29-21(25)17-9-7-16-12-18(10-8-15(16)11-17)22(26)30-14(4)20(24)28-6-2/h7-14H,5-6H2,1-4H3
InChIKeyQHQZLUJAKMLEPH-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.06
Rot. Bonds8

About bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate

bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate (PubChem CID 19746975) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate
PubChem CID19746975
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Namebis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate
SMILESCCOC(=O)C(C)OC(=O)c1ccc2cc(C(=O)OC(C)C(=O)OCC)ccc2c1
InChIInChI=1S/C22H24O8/c1-5-27-19(23)13(3)29-21(25)17-9-7-16-12-18(10-8-15(16)11-17)22(26)30-14(4)20(24)28-6-2/h7-14H,5-6H2,1-4H3
InChIKeyQHQZLUJAKMLEPH-UHFFFAOYSA-N
XLogP3.06
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxycarbonylphenyl]pyrazin-1-yl]benzoate
CID 139613544
5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate
CID 6999262
[1-oxo-1-(propylamino)propan-2-yl] naphthalene-2-carboxylate
CID 18090823
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7698131
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 6,7-dichloronaphthalene-2-carboxylate
CID 10588016
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(4-octylsulfanylphenyl)benzoate
CID 70387412
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 101367383
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
ethyl (2R)-2-naphthalen-2-yloxypropanoate
CID 842728

Frequently Asked Questions

What is the IUPAC name of bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate?
The IUPAC name of bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate (CID 19746975) is bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate.
What is the SMILES notation for bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate?
The canonical SMILES for bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate is CCOC(=O)C(C)OC(=O)c1ccc2cc(C(=O)OC(C)C(=O)OCC)ccc2c1.
What is the InChIKey of bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate?
The InChIKey is QHQZLUJAKMLEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O8/c1-5-27-19(23)13(3)29-21(25)17-9-7-16-12-18(10-8-15(16)11-17)22(26)30-14(4)20(24)28-6-2/h7-14H,5-6H2,1-4H3.
What are the key properties of bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate?
bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate has a molecular weight of 416.43 g/mol, XLogP of 3.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethoxy-1-oxopropan-2-yl) naphthalene-2,6-dicarboxylate is sourced from PubChem (CID 19746975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).