dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate

C22H20ClNO6 — CID 10788729

IUPACdimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate
SMILESCCOc1cc2cc(C(=O)OC)c(C(=O)OC)c(-c3ccnc(Cl)c3)c2cc1OC
InChIInChI=1S/C22H20ClNO6/c1-5-30-17-9-13-8-15(21(25)28-3)20(22(26)29-4)19(14(13)11-16(17)27-2)12-6-7-24-18(23)10-12/h6-11H,5H2,1-4H3
InChIKeyITYKMFGWUMADCA-UHFFFAOYSA-N
MW429.86 g/mol
LogP4.54
Rot. Bonds6

About dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate

dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate (PubChem CID 10788729) has the molecular formula C22H20ClNO6 and a molecular weight of 429.86 g/mol. Its IUPAC name is dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate
PubChem CID10788729
Molecular FormulaC22H20ClNO6
Molecular Weight429.86 g/mol
Exact Mass429.10
IUPAC Namedimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate
SMILESCCOc1cc2cc(C(=O)OC)c(C(=O)OC)c(-c3ccnc(Cl)c3)c2cc1OC
InChIInChI=1S/C22H20ClNO6/c1-5-30-17-9-13-8-15(21(25)28-3)20(22(26)29-4)19(14(13)11-16(17)27-2)12-6-7-24-18(23)10-12/h6-11H,5H2,1-4H3
InChIKeyITYKMFGWUMADCA-UHFFFAOYSA-N
XLogP4.54
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate (CID 10788729) is dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate is CCOc1cc2cc(C(=O)OC)c(C(=O)OC)c(-c3ccnc(Cl)c3)c2cc1OC.
What is the InChIKey of dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate?
The InChIKey is ITYKMFGWUMADCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO6/c1-5-30-17-9-13-8-15(21(25)28-3)20(22(26)29-4)19(14(13)11-16(17)27-2)12-6-7-24-18(23)10-12/h6-11H,5H2,1-4H3.
What are the key properties of dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate?
dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate has a molecular weight of 429.86 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(2-chloro-4-pyridinyl)-6-ethoxy-7-methoxynaphthalene-2,3-dicarboxylate is sourced from PubChem (CID 10788729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).