(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C25H30N2O4 — CID 108612616

IUPAC(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H30N2O4/c1-5-17-7-9-19(10-8-17)23(28)21-22(18-11-13-20(31-4)14-12-18)27(25(30)24(21)29)16-6-15-26(2)3/h7-14,22,28H,5-6,15-16H2,1-4H3/b23-21-
InChIKeyNFBMKDDVCCTMBR-LNVKXUELSA-N
MW422.53 g/mol
LogP3.63
Rot. Bonds8

About (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108612616) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108612616
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H30N2O4/c1-5-17-7-9-19(10-8-17)23(28)21-22(18-11-13-20(31-4)14-12-18)27(25(30)24(21)29)16-6-15-26(2)3/h7-14,22,28H,5-6,15-16H2,1-4H3/b23-21-
InChIKeyNFBMKDDVCCTMBR-LNVKXUELSA-N
XLogP3.63
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 2908879
(5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 29021394
(5S)-5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1156215
(5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 1281448
(4E,5S)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447921
(4E)-1-(3-aminopropyl)-5-(4-ethylphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 57401712
(4Z)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612543
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108643189
(5R)-1-[3-(dimethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 28947869
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 40959219
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 23736304
4-[[(2S)-1-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 1324207

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108612616) is (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN(C)C)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is NFBMKDDVCCTMBR-LNVKXUELSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-17-7-9-19(10-8-17)23(28)21-22(18-11-13-20(31-4)14-12-18)27(25(30)24(21)29)16-6-15-26(2)3/h7-14,22,28H,5-6,15-16H2,1-4H3/b23-21-.
What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 422.53 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108612616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).