1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione

C21H22N2O4 — CID 110582359

IUPAC1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-4-13-27-17-11-5-14(6-12-17)18-19(24)21(26)23(20(18)25)16-9-7-15(8-10-16)22(2)3/h5-12,24H,4,13H2,1-3H3
InChIKeyDYSXBXCORXOBNR-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.38
Rot. Bonds6

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

1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione (PubChem CID 110582359) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
PubChem CID110582359
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
SMILESCCCOc1ccc(C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1
InChIInChI=1S/C21H22N2O4/c1-4-13-27-17-11-5-14(6-12-17)18-19(24)21(26)23(20(18)25)16-9-7-15(8-10-16)22(2)3/h5-12,24H,4,13H2,1-3H3
InChIKeyDYSXBXCORXOBNR-UHFFFAOYSA-N
XLogP3.38
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-1-phenyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582432
1-(4-butylphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582426
1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110581960
1-(3,4-difluorophenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582463
butyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate
CID 110582457
1-[4-(4-ethylpiperazin-1-yl)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582354
1-(3-ethoxyphenyl)-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582348
2-ethoxyethyl 4-[3-hydroxy-2,5-dioxo-4-(4-propoxyphenyl)pyrrol-1-yl]benzoate
CID 110582468
3-chloro-1-[4-(diethylamino)phenyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584571
3-hydroxy-1-(2-methylphenyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582461
3-hydroxy-1-propan-2-yl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110582408
1-(4-ethoxyphenyl)-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582293

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione (CID 110582359) is 1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione is CCCOc1ccc(C2=C(O)C(=O)N(c3ccc(N(C)C)cc3)C2=O)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione?
The InChIKey is DYSXBXCORXOBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-13-27-17-11-5-14(6-12-17)18-19(24)21(26)23(20(18)25)16-9-7-15(8-10-16)22(2)3/h5-12,24H,4,13H2,1-3H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione?
1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione has a molecular weight of 366.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-hydroxy-4-(4-propoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110582359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).