4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one

C26H30N2O5 — CID 118284317

IUPAC4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(OC)C1
InChIInChI=1S/C26H30N2O5/c1-30-22-16-27(17-22)13-14-32-23-10-7-20(15-25(23)31-2)28-12-11-24(26(28)29)33-21-8-5-19(6-9-21)18-3-4-18/h5-11,15,18,22H,3-4,12-14,16-17H2,1-2H3
InChIKeyVEQHVRMDPRCUAI-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.59
Rot. Bonds10

About 4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one

4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one (PubChem CID 118284317) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one
PubChem CID118284317
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one
SMILESCOc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(OC)C1
InChIInChI=1S/C26H30N2O5/c1-30-22-16-27(17-22)13-14-32-23-10-7-20(15-25(23)31-2)28-12-11-24(26(28)29)33-21-8-5-19(6-9-21)18-3-4-18/h5-11,15,18,22H,3-4,12-14,16-17H2,1-2H3
InChIKeyVEQHVRMDPRCUAI-UHFFFAOYSA-N
XLogP3.59
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one (CID 118284317) is 4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one is COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(OC)C1.
What is the InChIKey of 4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one?
The InChIKey is VEQHVRMDPRCUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-30-22-16-27(17-22)13-14-32-23-10-7-20(15-25(23)31-2)28-12-11-24(26(28)29)33-21-8-5-19(6-9-21)18-3-4-18/h5-11,15,18,22H,3-4,12-14,16-17H2,1-2H3.
What are the key properties of 4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one?
4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one has a molecular weight of 450.54 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 118284317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).