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

C23H25ClN2O3 — CID 110584571

IUPAC3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(Cl)C(=O)N(c3ccc(N(CC)CC)cc3)C2=O)cc1
InChIInChI=1S/C23H25ClN2O3/c1-4-15-29-19-13-7-16(8-14-19)20-21(24)23(28)26(22(20)27)18-11-9-17(10-12-18)25(5-2)6-3/h7-14H,4-6,15H2,1-3H3
InChIKeyKZELTCMYBYQZRI-UHFFFAOYSA-N
MW412.92 g/mol
LogP4.84
Rot. Bonds8

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

3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110584571) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110584571
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(Cl)C(=O)N(c3ccc(N(CC)CC)cc3)C2=O)cc1
InChIInChI=1S/C23H25ClN2O3/c1-4-15-29-19-13-7-16(8-14-19)20-21(24)23(28)26(22(20)27)18-11-9-17(10-12-18)25(5-2)6-3/h7-14H,4-6,15H2,1-3H3
InChIKeyKZELTCMYBYQZRI-UHFFFAOYSA-N
XLogP4.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(3,5-dichlorophenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584631
3-chloro-1-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584624
1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582359
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-(2,5-dimethylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584640
3-chloro-4-(4-ethoxyphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110581039
1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577522
3-[bis(2-methoxyethyl)amino]-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577493
1-(4-butylphenyl)-3-chloro-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582555
3-chloro-1-(2-methylpropyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584608
3-hydroxy-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582432

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110584571) is 3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(Cl)C(=O)N(c3ccc(N(CC)CC)cc3)C2=O)cc1.
What is the InChIKey of 3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is KZELTCMYBYQZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-4-15-29-19-13-7-16(8-14-19)20-21(24)23(28)26(22(20)27)18-11-9-17(10-12-18)25(5-2)6-3/h7-14H,4-6,15H2,1-3H3.
What are the key properties of 3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione?
3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 412.92 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).