[2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate

C27H25ClN2O5 — CID 50904474

IUPAC[2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate
SMILESCCCC(=O)OCC(c1cccc2ccccc12)n1ncc(Cl)c(Oc2ccc(OC)cc2)c1=O
InChIInChI=1S/C27H25ClN2O5/c1-3-7-25(31)34-17-24(22-11-6-9-18-8-4-5-10-21(18)22)30-27(32)26(23(28)16-29-30)35-20-14-12-19(33-2)13-15-20/h4-6,8-16,24H,3,7,17H2,1-2H3
InChIKeyYHMMNTRBWINPAL-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.78
Rot. Bonds9

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

[2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate (PubChem CID 50904474) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is [2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate.

Molecular Properties

Compound Name[2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate
PubChem CID50904474
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name[2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate
SMILESCCCC(=O)OCC(c1cccc2ccccc12)n1ncc(Cl)c(Oc2ccc(OC)cc2)c1=O
InChIInChI=1S/C27H25ClN2O5/c1-3-7-25(31)34-17-24(22-11-6-9-18-8-4-5-10-21(18)22)30-27(32)26(23(28)16-29-30)35-20-14-12-19(33-2)13-15-20/h4-6,8-16,24H,3,7,17H2,1-2H3
InChIKeyYHMMNTRBWINPAL-UHFFFAOYSA-N
XLogP5.78
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-(9H-fluoren-9-yl)-4-(4-methoxyphenoxy)pyridazin-3(2H)-one
CID 50904505
5-Chloro-4-(4-ethoxyphenoxy)-2-(naphthalen-1-ylmethyl)pyridazin-3-one
CID 50904434
5-Chloro-4-(4-methoxyphenoxy)-2-(naphthalen-1-ylmethyl)pyridazin-3-one
CID 50904454
5-Chloro-4-(4-methoxyphenoxy)-2-[(4-methylnaphthalen-1-yl)methyl]pyridazin-3-one
CID 50904444
5-Chloro-2-[(3,4-dimethylphenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one
CID 50904459
5-Chloro-2-[(3,5-dimethylphenyl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one
CID 50904462
2-(Anthracen-9-ylmethyl)-5-chloro-4-(4-methoxyphenoxy)pyridazin-3-one
CID 50904464
5-Chloro-2-[(4-fluoronaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one
CID 50904481
5-Chloro-4-(4-methoxyphenoxy)-2-[(2-methylphenyl)methyl]pyridazin-3-one
CID 50904488
5-Chloro-2-[(2-methoxynaphthalen-1-yl)methyl]-4-(4-methoxyphenoxy)pyridazin-3-one
CID 50904491
5-Chloro-4-(4-methoxyphenoxy)-2-(2-oxo-1,2-diphenylethyl)pyridazin-3-one
CID 50904506
Ethyl 2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylacetate
CID 50904514

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate?
The IUPAC name of [2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate (CID 50904474) is [2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate.
What is the SMILES notation for [2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate?
The canonical SMILES for [2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate is CCCC(=O)OCC(c1cccc2ccccc12)n1ncc(Cl)c(Oc2ccc(OC)cc2)c1=O.
What is the InChIKey of [2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate?
The InChIKey is YHMMNTRBWINPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-3-7-25(31)34-17-24(22-11-6-9-18-8-4-5-10-21(18)22)30-27(32)26(23(28)16-29-30)35-20-14-12-19(33-2)13-15-20/h4-6,8-16,24H,3,7,17H2,1-2H3.
What are the key properties of [2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate?
[2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate has a molecular weight of 492.96 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-5-(4-methoxyphenoxy)-6-oxopyridazin-1-yl]-2-naphthalen-1-ylethyl] butanoate is sourced from PubChem (CID 50904474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).