3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

C22H23ClN2O3 — CID 110582590

IUPAC3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(Cl)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1
InChIInChI=1S/C22H23ClN2O3/c1-14(2)13-28-18-10-8-15(9-11-18)19-20(23)22(27)25(21(19)26)17-7-5-6-16(12-17)24(3)4/h5-12,14H,13H2,1-4H3
InChIKeyKGYFHVFNLJTMJC-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.31
Rot. Bonds6

About 3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione

3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110582590) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110582590
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(Cl)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1
InChIInChI=1S/C22H23ClN2O3/c1-14(2)13-28-18-10-8-15(9-11-18)19-20(23)22(27)25(21(19)26)17-7-5-6-16(12-17)24(3)4/h5-12,14H,13H2,1-4H3
InChIKeyKGYFHVFNLJTMJC-UHFFFAOYSA-N
XLogP4.31
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110582474
3-chloro-1-(2,3-dichlorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582598
1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582555
3-(N-ethylanilino)-1-(3-fluorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551636
1-[3-(dimethylamino)phenyl]-3-(4-ethoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110548037
1-(3-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551635
3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583101
1-(3-methoxyphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110550976
3-(3,5-dimethylanilino)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110590261
1-[3-(dimethylamino)phenyl]-3-(4-ethoxyanilino)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110587480
3-(2-hydroxyethylsulfanyl)-1-(3-methylphenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551824
3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-prop-2-enylpyrrole-2,5-dione
CID 110582528

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110582590) is 3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(Cl)C(=O)N(c3cccc(N(C)C)c3)C2=O)cc1.
What is the InChIKey of 3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is KGYFHVFNLJTMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-14(2)13-28-18-10-8-15(9-11-18)19-20(23)22(27)25(21(19)26)17-7-5-6-16(12-17)24(3)4/h5-12,14H,13H2,1-4H3.
What are the key properties of 3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 398.89 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110582590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).