(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C29H30N2O5 — CID 108668681

IUPAC(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OCC)c3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H30N2O5/c1-5-35-23-16-14-22(15-17-23)31-26(19-10-12-21(13-11-19)30(3)4)25(28(33)29(31)34)27(32)20-8-7-9-24(18-20)36-6-2/h7-18,26,32H,5-6H2,1-4H3/b27-25-
InChIKeyPVKCBOFQTVYFGQ-RFBIWTDZSA-N
MW486.57 g/mol
LogP5.18
Rot. Bonds8

About (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108668681) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108668681
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OCC)c3)C2c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C29H30N2O5/c1-5-35-23-16-14-22(15-17-23)31-26(19-10-12-21(13-11-19)30(3)4)25(28(33)29(31)34)27(32)20-8-7-9-24(18-20)36-6-2/h7-18,26,32H,5-6H2,1-4H3/b27-25-
InChIKeyPVKCBOFQTVYFGQ-RFBIWTDZSA-N
XLogP5.18
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4E)-1-[4-(dimethylamino)phenyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674506
(4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597820
(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108668715
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597852
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108674559
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108706542
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108594933
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108612218
(4E)-1-(3-ethoxyphenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674419
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1,5-bis[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108668434
(4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108675560
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108668698

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108668681) is (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OCC)c3)C2c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is PVKCBOFQTVYFGQ-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-5-35-23-16-14-22(15-17-23)31-26(19-10-12-21(13-11-19)30(3)4)25(28(33)29(31)34)27(32)20-8-7-9-24(18-20)36-6-2/h7-18,26,32H,5-6H2,1-4H3/b27-25-.
What are the key properties of (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 486.57 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108668681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).