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

C28H30FN3O4 — CID 118454082

IUPACethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCCOC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(CN2CC(C)CC2=O)cc1F
InChIInChI=1S/C28H30FN3O4/c1-5-35-28(34)22-14-26(20(13-23(22)29)16-32-15-18(4)12-27(32)33)36-21-8-6-19(7-9-21)25-11-10-24(17(2)3)30-31-25/h6-11,13-14,17-18H,5,12,15-16H2,1-4H3
InChIKeyKMLTZJSLOCZCCT-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.74
Rot. Bonds8

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

ethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (PubChem CID 118454082) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is ethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.

Molecular Properties

Compound Nameethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
PubChem CID118454082
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Nameethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate
SMILESCCOC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(CN2CC(C)CC2=O)cc1F
InChIInChI=1S/C28H30FN3O4/c1-5-35-28(34)22-14-26(20(13-23(22)29)16-32-15-18(4)12-27(32)33)36-21-8-6-19(7-9-21)25-11-10-24(17(2)3)30-31-25/h6-11,13-14,17-18H,5,12,15-16H2,1-4H3
InChIKeyKMLTZJSLOCZCCT-UHFFFAOYSA-N
XLogP5.74
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The IUPAC name of ethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate (CID 118454082) is ethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate.
What is the SMILES notation for ethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The canonical SMILES for ethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is CCOC(=O)c1cc(Oc2ccc(-c3ccc(C(C)C)nn3)cc2)c(CN2CC(C)CC2=O)cc1F.
What is the InChIKey of ethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
The InChIKey is KMLTZJSLOCZCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-5-35-28(34)22-14-26(20(13-23(22)29)16-32-15-18(4)12-27(32)33)36-21-8-6-19(7-9-21)25-11-10-24(17(2)3)30-31-25/h6-11,13-14,17-18H,5,12,15-16H2,1-4H3.
What are the key properties of ethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate?
ethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate has a molecular weight of 491.56 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-5-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoate is sourced from PubChem (CID 118454082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).