ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate

C31H29N3O4 — CID 118454684

IUPACethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CC(c3ccccc3)CC2=O)c(Oc2ccc(-c3ccc(C)nn3)cc2)c1
InChIInChI=1S/C31H29N3O4/c1-3-37-31(36)24-10-11-25(19-34-20-26(18-30(34)35)22-7-5-4-6-8-22)29(17-24)38-27-14-12-23(13-15-27)28-16-9-21(2)32-33-28/h4-17,26H,3,18-20H2,1-2H3
InChIKeyJFIHZLHDWONBEH-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.94
Rot. Bonds8

About ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate

ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate (PubChem CID 118454684) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate
PubChem CID118454684
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Nameethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate
SMILESCCOC(=O)c1ccc(CN2CC(c3ccccc3)CC2=O)c(Oc2ccc(-c3ccc(C)nn3)cc2)c1
InChIInChI=1S/C31H29N3O4/c1-3-37-31(36)24-10-11-25(19-34-20-26(18-30(34)35)22-7-5-4-6-8-22)29(17-24)38-27-14-12-23(13-15-27)28-16-9-21(2)32-33-28/h4-17,26H,3,18-20H2,1-2H3
InChIKeyJFIHZLHDWONBEH-UHFFFAOYSA-N
XLogP5.94
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate (CID 118454684) is ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate is CCOC(=O)c1ccc(CN2CC(c3ccccc3)CC2=O)c(Oc2ccc(-c3ccc(C)nn3)cc2)c1.
What is the InChIKey of ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate?
The InChIKey is JFIHZLHDWONBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-3-37-31(36)24-10-11-25(19-34-20-26(18-30(34)35)22-7-5-4-6-8-22)29(17-24)38-27-14-12-23(13-15-27)28-16-9-21(2)32-33-28/h4-17,26H,3,18-20H2,1-2H3.
What are the key properties of ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate?
ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate has a molecular weight of 507.59 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(6-methylpyridazin-3-yl)phenoxy]-4-[(2-oxo-4-phenylpyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 118454684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).