ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate

C31H32N2O5 — CID 68535459

IUPACethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(OCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C31H32N2O5/c1-2-36-30(35)17-10-21-37-26-15-9-16-27(23-26)38-22-20-33-29(34)19-18-28(32-33)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,18-19,23,31H,2,10,17,20-22H2,1H3
InChIKeyDGJSTIKDQFENPG-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.22
Rot. Bonds13

About ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate

ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate (PubChem CID 68535459) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate
PubChem CID68535459
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Nameethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(OCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C31H32N2O5/c1-2-36-30(35)17-10-21-37-26-15-9-16-27(23-26)38-22-20-33-29(34)19-18-28(32-33)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,18-19,23,31H,2,10,17,20-22H2,1H3
InChIKeyDGJSTIKDQFENPG-UHFFFAOYSA-N
XLogP5.22
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate?
The IUPAC name of ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate (CID 68535459) is ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate is CCOC(=O)CCCOc1cccc(OCCn2nc(C(c3ccccc3)c3ccccc3)ccc2=O)c1.
What is the InChIKey of ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate?
The InChIKey is DGJSTIKDQFENPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-2-36-30(35)17-10-21-37-26-15-9-16-27(23-26)38-22-20-33-29(34)19-18-28(32-33)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-16,18-19,23,31H,2,10,17,20-22H2,1H3.
What are the key properties of ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate?
ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate has a molecular weight of 512.61 g/mol, XLogP of 5.22, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate is sourced from PubChem (CID 68535459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).