3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

C22H22ClNO3 — CID 110584540

IUPAC3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(Cl)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C22H22ClNO3/c1-13(2)15-5-9-17(10-6-15)24-21(25)19(20(23)22(24)26)16-7-11-18(12-8-16)27-14(3)4/h5-14H,1-4H3
InChIKeyZQSZNSKQDZRRTJ-UHFFFAOYSA-N
MW383.88 g/mol
LogP5.12
Rot. Bonds5

About 3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione

3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (PubChem CID 110584540) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
PubChem CID110584540
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(Cl)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1
InChIInChI=1S/C22H22ClNO3/c1-13(2)15-5-9-17(10-6-15)24-21(25)19(20(23)22(24)26)16-7-11-18(12-8-16)27-14(3)4/h5-14H,1-4H3
InChIKeyZQSZNSKQDZRRTJ-UHFFFAOYSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.12
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-4-(4-propan-2-yloxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110584545
3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110576170
3-chloro-1-(2,3-dichlorophenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584552
3-chloro-1-(4-methoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584236
3-chloro-1-(2,4-dimethylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584537
1-(4-chlorophenyl)-3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576010
1-(4-ethoxyphenyl)-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582293
1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575871
3-(4-methoxyanilino)-4-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110593744
1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584457
1-(3-chlorophenyl)-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582302
3-chloro-4-(4-methoxyphenyl)-1-(4-piperidin-1-ylphenyl)pyrrole-2,5-dione
CID 110583148

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione (CID 110584540) is 3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(Cl)C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1.
What is the InChIKey of 3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
The InChIKey is ZQSZNSKQDZRRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-13(2)15-5-9-17(10-6-15)24-21(25)19(20(23)22(24)26)16-7-11-18(12-8-16)27-14(3)4/h5-14H,1-4H3.
What are the key properties of 3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione?
3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione has a molecular weight of 383.88 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).