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

C23H24ClNO4 — CID 110582474

IUPAC3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(Cl)=C(c3ccc(OCC(C)C)cc3)C2=O)c1
InChIInChI=1S/C23H24ClNO4/c1-4-12-28-19-7-5-6-17(13-19)25-22(26)20(21(24)23(25)27)16-8-10-18(11-9-16)29-14-15(2)3/h5-11,13,15H,4,12,14H2,1-3H3
InChIKeyMAWXOXRKWKAWFU-UHFFFAOYSA-N
MW413.90 g/mol
LogP5.03
Rot. Bonds8

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

3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110582474) has the molecular formula C23H24ClNO4 and a molecular weight of 413.90 g/mol. Its IUPAC name is 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110582474
Molecular FormulaC23H24ClNO4
Molecular Weight413.90 g/mol
Exact Mass413.14
IUPAC Name3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1cccc(N2C(=O)C(Cl)=C(c3ccc(OCC(C)C)cc3)C2=O)c1
InChIInChI=1S/C23H24ClNO4/c1-4-12-28-19-7-5-6-17(13-19)25-22(26)20(21(24)23(25)27)16-8-10-18(11-9-16)29-14-15(2)3/h5-11,13,15H,4,12,14H2,1-3H3
InChIKeyMAWXOXRKWKAWFU-UHFFFAOYSA-N
XLogP5.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.90
LogP ≤ 55.03
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-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582590
3-chloro-1-(3,5-dichlorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584631
1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582555
1-(3-ethoxyphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582348
3-chloro-1-(2,3-dichlorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582598
3-chloro-4-(2,4-dichlorophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110583912
3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584624
3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584571
3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584608
3-chloro-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584674
3-chloro-4-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)pyrrole-2,5-dione
CID 110582083
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-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione (CID 110582474) is 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione is CCCOc1cccc(N2C(=O)C(Cl)=C(c3ccc(OCC(C)C)cc3)C2=O)c1.
What is the InChIKey of 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is MAWXOXRKWKAWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO4/c1-4-12-28-19-7-5-6-17(13-19)25-22(26)20(21(24)23(25)27)16-8-10-18(11-9-16)29-14-15(2)3/h5-11,13,15H,4,12,14H2,1-3H3.
What are the key properties of 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione?
3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 413.90 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110582474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).