(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C30H24ClNO6S — CID 108722004

IUPAC(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(Oc4cccc(C)c4)cc3)C2c2cccs2)cc1Cl
InChIInChI=1S/C30H24ClNO6S/c1-17-6-4-7-20(14-17)38-19-11-9-18(10-12-19)32-27(25-8-5-13-39-25)26(29(34)30(32)35)28(33)21-15-22(31)24(37-3)16-23(21)36-2/h4-16,27,33H,1-3H3/b28-26-
InChIKeyDAPQXVJBQRLAOY-SGEDCAFJSA-N
MW562.04 g/mol
LogP7.15
Rot. Bonds7

About (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108722004) has the molecular formula C30H24ClNO6S and a molecular weight of 562.04 g/mol. Its IUPAC name is (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108722004
Molecular FormulaC30H24ClNO6S
Molecular Weight562.04 g/mol
Exact Mass561.10
IUPAC Name(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1cc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(Oc4cccc(C)c4)cc3)C2c2cccs2)cc1Cl
InChIInChI=1S/C30H24ClNO6S/c1-17-6-4-7-20(14-17)38-19-11-9-18(10-12-19)32-27(25-8-5-13-39-25)26(29(34)30(32)35)28(33)21-15-22(31)24(37-3)16-23(21)36-2/h4-16,27,33H,1-3H3/b28-26-
InChIKeyDAPQXVJBQRLAOY-SGEDCAFJSA-N
XLogP7.15
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.04
LogP ≤ 57.15
H-Bond Donors ≤ 51
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

(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(dimethylamino)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108586995
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623006
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622044
(4Z)-1-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587686
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721742
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623262
(4Z)-1-(3-chlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587783
(4Z)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622625
(4E)-1-(1,3-benzodioxol-5-yl)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587256
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622196
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108618604

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108722004) is (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1cc(OC)c(/C(O)=C2/C(=O)C(=O)N(c3ccc(Oc4cccc(C)c4)cc3)C2c2cccs2)cc1Cl.
What is the InChIKey of (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is DAPQXVJBQRLAOY-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H24ClNO6S/c1-17-6-4-7-20(14-17)38-19-11-9-18(10-12-19)32-27(25-8-5-13-39-25)26(29(34)30(32)35)28(33)21-15-22(31)24(37-3)16-23(21)36-2/h4-16,27,33H,1-3H3/b28-26-.
What are the key properties of (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 562.04 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(3-methylphenoxy)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108722004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).