3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

C22H22ClNO3 — CID 110582140

IUPAC3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(OCCN2C(=O)C(Cl)=C(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C22H22ClNO3/c1-13-9-14(2)11-18(10-13)27-8-7-24-21(25)19(20(23)22(24)26)17-6-5-15(3)16(4)12-17/h5-6,9-12H,7-8H2,1-4H3
InChIKeyRXMGFWPKNCPKEP-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.32
Rot. Bonds5

About 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione

3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110582140) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110582140
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCc1cc(C)cc(OCCN2C(=O)C(Cl)=C(c3ccc(C)c(C)c3)C2=O)c1
InChIInChI=1S/C22H22ClNO3/c1-13-9-14(2)11-18(10-13)27-8-7-24-21(25)19(20(23)22(24)26)17-6-5-15(3)16(4)12-17/h5-6,9-12H,7-8H2,1-4H3
InChIKeyRXMGFWPKNCPKEP-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110581087
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(3,4-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110549572
3-chloro-1-decyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582133
3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
CID 110582139
3-(3,4-dimethylanilino)-1-[2-(3,5-dimethylphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
CID 110594936
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylsulfanyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573205
1-[2-(3,5-dimethylphenoxy)ethyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582405
1-[2-(3,5-dimethylphenoxy)ethyl]-3-(4-methylphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110573189
3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-phenylpyrrole-2,5-dione
CID 110583432
3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584463
3-(4-chlorophenyl)sulfanyl-4-(3,4-dimethylphenyl)-1-(2-methoxyethyl)pyrrole-2,5-dione
CID 110549005
3-chloro-1-(2-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584597

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione (CID 110582140) is 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is Cc1cc(C)cc(OCCN2C(=O)C(Cl)=C(c3ccc(C)c(C)c3)C2=O)c1.
What is the InChIKey of 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is RXMGFWPKNCPKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-13-9-14(2)11-18(10-13)27-8-7-24-21(25)19(20(23)22(24)26)17-6-5-15(3)16(4)12-17/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione?
3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 383.88 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-(3,5-dimethylphenoxy)ethyl]-4-(3,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110582140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).