(4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C27H25FN2O5 — CID 108705877

IUPAC(4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C27H25FN2O5/c1-29(2)19-11-7-16(8-12-19)24-23(25(31)17-5-9-18(28)10-6-17)26(32)27(33)30(24)20-13-14-21(34-3)22(15-20)35-4/h5-15,24,31H,1-4H3/b25-23+
InChIKeyVONIKOILFGKUDJ-WJTDDFOZSA-N
MW476.50 g/mol
LogP4.54
Rot. Bonds6

About (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108705877) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID108705877
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name(4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C27H25FN2O5/c1-29(2)19-11-7-16(8-12-19)24-23(25(31)17-5-9-18(28)10-6-17)26(32)27(33)30(24)20-13-14-21(34-3)22(15-20)35-4/h5-15,24,31H,1-4H3/b25-23+
InChIKeyVONIKOILFGKUDJ-WJTDDFOZSA-N
XLogP4.54
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.54
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

(4Z)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108705898
(4Z)-5-(3,4-dimethoxyphenyl)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108700625
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108581061
(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705893
(4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-pentoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108705885
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108580891
(4Z)-1-[4-(diethylamino)phenyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]pyrrolidine-2,3-dione
CID 108705599
(4E)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108706005
(4E)-1-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679652
(4Z)-1-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108597869
(4E,5R)-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98327994
(4Z)-1-(3-chloro-4-methoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108705955

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108705877) is (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2ccc(N(C)C)cc2)cc1OC.
What is the InChIKey of (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is VONIKOILFGKUDJ-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-29(2)19-11-7-16(8-12-19)24-23(25(31)17-5-9-18(28)10-6-17)26(32)27(33)30(24)20-13-14-21(34-3)22(15-20)35-4/h5-15,24,31H,1-4H3/b25-23+.
What are the key properties of (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 476.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3,4-dimethoxyphenyl)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108705877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).