ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate

C25H21ClN2O5 — CID 50904514

IUPACethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate
SMILESCCOC(=O)C(c1cccc2ccccc12)n1ncc(Cl)c(Oc2ccc(OC)cc2)c1=O
InChIInChI=1S/C25H21ClN2O5/c1-3-32-25(30)22(20-10-6-8-16-7-4-5-9-19(16)20)28-24(29)23(21(26)15-27-28)33-18-13-11-17(31-2)12-14-18/h4-15,22H,3H2,1-2H3
InChIKeyNAJGWZIIQRHNBI-UHFFFAOYSA-N
MW464.91 g/mol
LogP5.00
Rot. Bonds7

About ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate

ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate (PubChem CID 50904514) has the molecular formula C25H21ClN2O5 and a molecular weight of 464.91 g/mol. Its IUPAC name is ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate
PubChem CID50904514
Molecular FormulaC25H21ClN2O5
Molecular Weight464.91 g/mol
Exact Mass464.11
IUPAC Nameethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate
SMILESCCOC(=O)C(c1cccc2ccccc12)n1ncc(Cl)c(Oc2ccc(OC)cc2)c1=O
InChIInChI=1S/C25H21ClN2O5/c1-3-32-25(30)22(20-10-6-8-16-7-4-5-9-19(16)20)28-24(29)23(21(26)15-27-28)33-18-13-11-17(31-2)12-14-18/h4-15,22H,3H2,1-2H3
InChIKeyNAJGWZIIQRHNBI-UHFFFAOYSA-N
XLogP5.00
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.91
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate?
The IUPAC name of ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate (CID 50904514) is ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate.
What is the SMILES notation for ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate?
The canonical SMILES for ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate is CCOC(=O)C(c1cccc2ccccc12)n1ncc(Cl)c(Oc2ccc(OC)cc2)c1=O.
What is the InChIKey of ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate?
The InChIKey is NAJGWZIIQRHNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5/c1-3-32-25(30)22(20-10-6-8-16-7-4-5-9-19(16)20)28-24(29)23(21(26)15-27-28)33-18-13-11-17(31-2)12-14-18/h4-15,22H,3H2,1-2H3.
What are the key properties of ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate?
ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate has a molecular weight of 464.91 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate is sourced from PubChem (CID 50904514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).