4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one

C25H28N2O5 — CID 118284311

IUPAC4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIInChI=1S/C25H28N2O5/c1-30-24-14-19(6-9-22(24)31-13-12-26-15-20(28)16-26)27-11-10-23(25(27)29)32-21-7-4-18(5-8-21)17-2-3-17/h4-10,14,17,20,28H,2-3,11-13,15-16H2,1H3
InChIKeyZEXINQBGHOBKRC-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.94
Rot. Bonds9

About 4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one

4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one (PubChem CID 118284311) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one
PubChem CID118284311
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIInChI=1S/C25H28N2O5/c1-30-24-14-19(6-9-22(24)31-13-12-26-15-20(28)16-26)27-11-10-23(25(27)29)32-21-7-4-18(5-8-21)17-2-3-17/h4-10,14,17,20,28H,2-3,11-13,15-16H2,1H3
InChIKeyZEXINQBGHOBKRC-UHFFFAOYSA-N
XLogP2.94
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one (CID 118284311) is 4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one is COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1.
What is the InChIKey of 4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
The InChIKey is ZEXINQBGHOBKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-30-24-14-19(6-9-22(24)31-13-12-26-15-20(28)16-26)27-11-10-23(25(27)29)32-21-7-4-18(5-8-21)17-2-3-17/h4-10,14,17,20,28H,2-3,11-13,15-16H2,1H3.
What are the key properties of 4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one?
4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one has a molecular weight of 436.51 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylphenoxy)-1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 118284311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).