3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

C17H20ClNO3 — CID 110584608

IUPAC3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(Cl)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C17H20ClNO3/c1-4-9-22-13-7-5-12(6-8-13)14-15(18)17(21)19(16(14)20)10-11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyBERJIMZSFZWYCM-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.45
Rot. Bonds6

About 3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione

3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110584608) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110584608
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(Cl)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C17H20ClNO3/c1-4-9-22-13-7-5-12(6-8-13)14-15(18)17(21)19(16(14)20)10-11(2)3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyBERJIMZSFZWYCM-UHFFFAOYSA-N
XLogP3.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.45
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-propan-2-yloxyethyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584597
3-chloro-1-[(4-chlorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584580
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
3-[methyl-(1-methylpiperidin-4-yl)amino]-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577030
3-chloro-1-(3,5-dichlorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584631
3-chloro-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584674
3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110582474
3-chloro-1-(3-morpholin-4-ylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584616
3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584463
3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110582528
1-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584583
3-chloro-1-(2,5-dimethylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584640

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110584608) is 3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(Cl)C(=O)N(CC(C)C)C2=O)cc1.
What is the InChIKey of 3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is BERJIMZSFZWYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-4-9-22-13-7-5-12(6-8-13)14-15(18)17(21)19(16(14)20)10-11(2)3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 321.80 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).