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

C24H26ClNO3 — CID 110582555

IUPAC1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(Cl)=C(c3ccc(OCC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C24H26ClNO3/c1-4-5-6-17-7-11-19(12-8-17)26-23(27)21(22(25)24(26)28)18-9-13-20(14-10-18)29-15-16(2)3/h7-14,16H,4-6,15H2,1-3H3
InChIKeyUETDBDPMURIODP-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.59
Rot. Bonds8

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

1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (PubChem CID 110582555) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
PubChem CID110582555
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
SMILESCCCCc1ccc(N2C(=O)C(Cl)=C(c3ccc(OCC(C)C)cc3)C2=O)cc1
InChIInChI=1S/C24H26ClNO3/c1-4-5-6-17-7-11-19(12-8-17)26-23(27)21(22(25)24(26)28)18-9-13-20(14-10-18)29-15-16(2)3/h7-14,16H,4-6,15H2,1-3H3
InChIKeyUETDBDPMURIODP-UHFFFAOYSA-N
XLogP5.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.59
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-(2-methylpropoxy)phenyl]-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110582474
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
1-(4-butylphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582426
3-chloro-1-[3-(dimethylamino)phenyl]-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582590
3-chloro-1-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-ylpyrrole-2,5-dione
CID 110583101
3-chloro-1-(2,3-dichlorophenyl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582598
1-(4-butylphenyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547523
3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584571
1-(4-ethylphenyl)-3-[4-(2-methylpropoxy)phenyl]-4-phenylsulfanylpyrrole-2,5-dione
CID 110551728
3-chloro-1-(3,5-dichlorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584631
1-(4-butylphenyl)-3-chloro-4-(2,4-dichlorophenyl)pyrrole-2,5-dione
CID 110583993
3-chloro-4-(4-ethoxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110581039

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione (CID 110582555) is 1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is CCCCc1ccc(N2C(=O)C(Cl)=C(c3ccc(OCC(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
The InChIKey is UETDBDPMURIODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-4-5-6-17-7-11-19(12-8-17)26-23(27)21(22(25)24(26)28)18-9-13-20(14-10-18)29-15-16(2)3/h7-14,16H,4-6,15H2,1-3H3.
What are the key properties of 1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione?
1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione has a molecular weight of 411.93 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 110582555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).