methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate

C26H26BrN3O4 — CID 144948335

IUPACmethyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(CN2CCCC2=O)cc1Br
InChIInChI=1S/C26H26BrN3O4/c1-16(2)22-10-11-23(29-28-22)17-6-8-19(9-7-17)34-24-14-20(26(32)33-3)21(27)13-18(24)15-30-12-4-5-25(30)31/h6-11,13-14,16H,4-5,12,15H2,1-3H3
InChIKeyIDKMTHRZRHCRFE-UHFFFAOYSA-N
MW524.42 g/mol
LogP5.73
Rot. Bonds7

About methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate

methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (PubChem CID 144948335) has the molecular formula C26H26BrN3O4 and a molecular weight of 524.42 g/mol. Its IUPAC name is methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
PubChem CID144948335
Molecular FormulaC26H26BrN3O4
Molecular Weight524.42 g/mol
Exact Mass523.11
IUPAC Namemethyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCOC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(CN2CCCC2=O)cc1Br
InChIInChI=1S/C26H26BrN3O4/c1-16(2)22-10-11-23(29-28-22)17-6-8-19(9-7-17)34-24-14-20(26(32)33-3)21(27)13-18(24)15-30-12-4-5-25(30)31/h6-11,13-14,16H,4-5,12,15H2,1-3H3
InChIKeyIDKMTHRZRHCRFE-UHFFFAOYSA-N
XLogP5.73
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The IUPAC name of methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (CID 144948335) is methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.
What is the SMILES notation for methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The canonical SMILES for methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is COC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(CN2CCCC2=O)cc1Br.
What is the InChIKey of methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The InChIKey is IDKMTHRZRHCRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN3O4/c1-16(2)22-10-11-23(29-28-22)17-6-8-19(9-7-17)34-24-14-20(26(32)33-3)21(27)13-18(24)15-30-12-4-5-25(30)31/h6-11,13-14,16H,4-5,12,15H2,1-3H3.
What are the key properties of methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate has a molecular weight of 524.42 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is sourced from PubChem (CID 144948335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).