(4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C29H30N2O6 — CID 108668903

IUPAC(4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3c(OC)cccc3OC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C29H30N2O6/c1-5-30(6-2)19-12-14-20(15-13-19)31-26(18-10-16-21(32)17-11-18)25(28(34)29(31)35)27(33)24-22(36-3)8-7-9-23(24)37-4/h7-17,26,32-33H,5-6H2,1-4H3/b27-25+
InChIKeyXWAJQDNZPOWMQO-IMVLJIQESA-N
MW502.57 g/mol
LogP4.88
Rot. Bonds8

About (4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108668903) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is (4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108668903
Molecular FormulaC29H30N2O6
Molecular Weight502.57 g/mol
Exact Mass502.21
IUPAC Name(4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3c(OC)cccc3OC)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C29H30N2O6/c1-5-30(6-2)19-12-14-20(15-13-19)31-26(18-10-16-21(32)17-11-18)25(28(34)29(31)35)27(33)24-22(36-3)8-7-9-23(24)37-4/h7-17,26,32-33H,5-6H2,1-4H3/b27-25+
InChIKeyXWAJQDNZPOWMQO-IMVLJIQESA-N
XLogP4.88
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668864
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668851
(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668872
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108709947
(4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108668857
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy(naphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710336
(4Z)-1-[4-(diethylamino)phenyl]-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698774
(4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705599
(4E)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108668890
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668859
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639149
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710320

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108668903) is (4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3c(OC)cccc3OC)C2c2ccc(O)cc2)cc1.
What is the InChIKey of (4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XWAJQDNZPOWMQO-IMVLJIQESA-N. The full InChI is InChI=1S/C29H30N2O6/c1-5-30(6-2)19-12-14-20(15-13-19)31-26(18-10-16-21(32)17-11-18)25(28(34)29(31)35)27(33)24-22(36-3)8-7-9-23(24)37-4/h7-17,26,32-33H,5-6H2,1-4H3/b27-25+.
What are the key properties of (4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 502.57 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[4-(diethylamino)phenyl]-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108668903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).