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

C29H30N2O4 — CID 108675560

IUPAC(4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(/O)c3ccc(CC)cc3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C29H30N2O4/c1-5-19-10-12-20(13-11-19)27(32)25-26(21-8-7-9-24(18-21)35-6-2)31(29(34)28(25)33)23-16-14-22(15-17-23)30(3)4/h7-18,26,32H,5-6H2,1-4H3/b27-25-
InChIKeyDNACXOATUPYAPI-RFBIWTDZSA-N
MW470.57 g/mol
LogP5.34
Rot. Bonds7

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

(4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108675560) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108675560
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(/O)c3ccc(CC)cc3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C29H30N2O4/c1-5-19-10-12-20(13-11-19)27(32)25-26(21-8-7-9-24(18-21)35-6-2)31(29(34)28(25)33)23-16-14-22(15-17-23)30(3)4/h7-18,26,32H,5-6H2,1-4H3/b27-25-
InChIKeyDNACXOATUPYAPI-RFBIWTDZSA-N
XLogP5.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.34
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': '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

(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721222
(4E)-1-[4-(dimethylamino)phenyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597820
(4Z)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108721246
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597830
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597852
(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108668681
(4Z)-5-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108668715
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108675942
(4E)-1-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590736
(4Z)-5-(3-ethoxyphenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108675934
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710257
(4Z)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(4-ethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582124

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108675560) is (4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(/O)c3ccc(CC)cc3)C(=O)C(=O)N2c2ccc(N(C)C)cc2)c1.
What is the InChIKey of (4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is DNACXOATUPYAPI-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-5-19-10-12-20(13-11-19)27(32)25-26(21-8-7-9-24(18-21)35-6-2)31(29(34)28(25)33)23-16-14-22(15-17-23)30(3)4/h7-18,26,32H,5-6H2,1-4H3/b27-25-.
What are the key properties of (4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 470.57 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[4-(dimethylamino)phenyl]-5-(3-ethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108675560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).