(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

C29H29ClN2O5 — CID 108697176

IUPAC(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(OC)c3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H29ClN2O5/c1-5-31(6-2)20-10-12-21(13-11-20)32-26(18-7-14-22(36-3)15-8-18)25(28(34)29(32)35)27(33)19-9-16-23(30)24(17-19)37-4/h7-17,26,33H,5-6H2,1-4H3/b27-25-
InChIKeyVRPSSZAPDKJOKB-RFBIWTDZSA-N
MW521.01 g/mol
LogP5.83
Rot. Bonds8

About (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108697176) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108697176
Molecular FormulaC29H29ClN2O5
Molecular Weight521.01 g/mol
Exact Mass520.18
IUPAC Name(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(OC)c3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H29ClN2O5/c1-5-31(6-2)20-10-12-21(13-11-20)32-26(18-7-14-22(36-3)15-8-18)25(28(34)29(32)35)27(33)19-9-16-23(30)24(17-19)37-4/h7-17,26,33H,5-6H2,1-4H3/b27-25-
InChIKeyVRPSSZAPDKJOKB-RFBIWTDZSA-N
XLogP5.83
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(diethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108697236
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108684559
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668859
(4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705599
(4E)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3,4-dimethylphenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108575896
(4Z)-5-[4-(diethylamino)phenyl]-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108710320
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108698821
(4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710691
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108706534
(4Z)-5-(4-tert-butylphenyl)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108670771
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(4-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108701181
(4Z)-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-[4-(diethylamino)phenyl]-1-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108710255

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108697176) is (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(Cl)c(OC)c3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is VRPSSZAPDKJOKB-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-5-31(6-2)20-10-12-21(13-11-20)32-26(18-7-14-22(36-3)15-8-18)25(28(34)29(32)35)27(33)19-9-16-23(30)24(17-19)37-4/h7-17,26,33H,5-6H2,1-4H3/b27-25-.
What are the key properties of (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 521.01 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108697176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).