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

C28H28N2O5 — CID 73387448

IUPAC1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIInChI=1S/C28H28N2O5/c1-33-27-17-22(9-12-25(27)34-16-15-29-18-23(31)19-29)30-14-13-26(28(30)32)35-24-10-7-21(8-11-24)20-5-3-2-4-6-20/h2-13,17,23,31H,14-16,18-19H2,1H3
InChIKeyAPGWGVCWLYVCSY-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.73
Rot. Bonds9

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

1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one (PubChem CID 73387448) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is 1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
PubChem CID73387448
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIInChI=1S/C28H28N2O5/c1-33-27-17-22(9-12-25(27)34-16-15-29-18-23(31)19-29)30-14-13-26(28(30)32)35-24-10-7-21(8-11-24)20-5-3-2-4-6-20/h2-13,17,23,31H,14-16,18-19H2,1H3
InChIKeyAPGWGVCWLYVCSY-UHFFFAOYSA-N
XLogP3.73
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one?
The IUPAC name of 1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one (CID 73387448) is 1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one?
The canonical SMILES for 1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one is COc1cc(N2CC=C(Oc3ccc(-c4ccccc4)cc3)C2=O)ccc1OCCN1CC(O)C1.
What is the InChIKey of 1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one?
The InChIKey is APGWGVCWLYVCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-33-27-17-22(9-12-25(27)34-16-15-29-18-23(31)19-29)30-14-13-26(28(30)32)35-24-10-7-21(8-11-24)20-5-3-2-4-6-20/h2-13,17,23,31H,14-16,18-19H2,1H3.
What are the key properties of 1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one?
1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one has a molecular weight of 472.54 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3-hydroxyazetidin-1-yl)ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one is sourced from PubChem (CID 73387448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).