(4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

C31H25ClN2O6 — CID 108708797

IUPAC(4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Nc4ccccc4)cc3)C2c2ccc(O)cc2)c(OC)cc1Cl
InChIInChI=1S/C31H25ClN2O6/c1-39-25-17-24(32)26(40-2)16-23(25)29(36)27-28(18-8-14-22(35)15-9-18)34(31(38)30(27)37)21-12-10-20(11-13-21)33-19-6-4-3-5-7-19/h3-17,28,33,35-36H,1-2H3/b29-27+
InChIKeyBCTWRVBWFQLAMY-ORIPQNMZSA-N
MW557.00 g/mol
LogP6.43
Rot. Bonds7

About (4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108708797) has the molecular formula C31H25ClN2O6 and a molecular weight of 557.00 g/mol. Its IUPAC name is (4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
PubChem CID108708797
Molecular FormulaC31H25ClN2O6
Molecular Weight557.00 g/mol
Exact Mass556.14
IUPAC Name(4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Nc4ccccc4)cc3)C2c2ccc(O)cc2)c(OC)cc1Cl
InChIInChI=1S/C31H25ClN2O6/c1-39-25-17-24(32)26(40-2)16-23(25)29(36)27-28(18-8-14-22(35)15-9-18)34(31(38)30(27)37)21-12-10-20(11-13-21)33-19-6-4-3-5-7-19/h3-17,28,33,35-36H,1-2H3/b29-27+
InChIKeyBCTWRVBWFQLAMY-ORIPQNMZSA-N
XLogP6.43
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.00
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108616703
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108642395
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(3-chloro-4-hydroxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 108596796
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-hydroxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108616617
(4Z)-1-(4-chlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582543
(4E)-1-(3,4-dichlorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108669014
propyl 4-[(3E)-3-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108708710
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668864
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638003
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668968
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108616766
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668928

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione (CID 108708797) is (4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is COc1cc(/C(O)=C2\C(=O)C(=O)N(c3ccc(Nc4ccccc4)cc3)C2c2ccc(O)cc2)c(OC)cc1Cl.
What is the InChIKey of (4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is BCTWRVBWFQLAMY-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H25ClN2O6/c1-39-25-17-24(32)26(40-2)16-23(25)29(36)27-28(18-8-14-22(35)15-9-18)34(31(38)30(27)37)21-12-10-20(11-13-21)33-19-6-4-3-5-7-19/h3-17,28,33,35-36H,1-2H3/b29-27+.
What are the key properties of (4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 557.00 g/mol, XLogP of 6.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(4-anilinophenyl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108708797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).