3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C22H22ClNO5 — CID 110584463

IUPAC3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(OCCN2C(=O)C(Cl)=C(c3ccc(OC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C22H22ClNO5/c1-14(2)29-18-6-4-15(5-7-18)19-20(23)22(26)24(21(19)25)12-13-28-17-10-8-16(27-3)9-11-17/h4-11,14H,12-13H2,1-3H3
InChIKeyUMKGDAMVOMBGKW-UHFFFAOYSA-N
MW415.87 g/mol
LogP3.88
Rot. Bonds8

About 3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110584463) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110584463
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(OCCN2C(=O)C(Cl)=C(c3ccc(OC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C22H22ClNO5/c1-14(2)29-18-6-4-15(5-7-18)19-20(23)22(26)24(21(19)25)12-13-28-17-10-8-16(27-3)9-11-17/h4-11,14H,12-13H2,1-3H3
InChIKeyUMKGDAMVOMBGKW-UHFFFAOYSA-N
XLogP3.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
CID 110583432
3-chloro-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584597
3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583041
1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584457
3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583819
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110581087
3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584608
3-(4-ethoxyphenyl)-4-hydroxy-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2,5-dione
CID 110583305
3-chloro-4-(4-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrole-2,5-dione
CID 110583194
3-(2-hydroxyethylsulfanyl)-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572520
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582140

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110584463) is 3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is COc1ccc(OCCN2C(=O)C(Cl)=C(c3ccc(OC(C)C)cc3)C2=O)cc1.
What is the InChIKey of 3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is UMKGDAMVOMBGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c1-14(2)29-18-6-4-15(5-7-18)19-20(23)22(26)24(21(19)25)12-13-28-17-10-8-16(27-3)9-11-17/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 415.87 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).