(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione

C25H22ClNO5 — CID 108653644

IUPAC(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccco2)c1
InChIInChI=1S/C25H22ClNO5/c1-4-31-17-7-8-19(26)18(13-17)23(28)21-22(20-6-5-9-32-20)27(25(30)24(21)29)16-11-14(2)10-15(3)12-16/h5-13,22,28H,4H2,1-3H3/b23-21-
InChIKeyFGHOFXYXJNHRNP-LNVKXUELSA-N
MW451.91 g/mol
LogP5.57
Rot. Bonds5

About (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (PubChem CID 108653644) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
PubChem CID108653644
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccco2)c1
InChIInChI=1S/C25H22ClNO5/c1-4-31-17-7-8-19(26)18(13-17)23(28)21-22(20-6-5-9-32-20)27(25(30)24(21)29)16-11-14(2)10-15(3)12-16/h5-13,22,28H,4H2,1-3H3/b23-21-
InChIKeyFGHOFXYXJNHRNP-LNVKXUELSA-N
XLogP5.57
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.91
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[(4-ethoxyphenyl)methyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108608340
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654356
(4Z)-1-(4-ethoxyphenyl)-5-(furan-2-yl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654349
(4Z)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654348
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654729
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108656535
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-ethoxyphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108652682
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108655425
(4Z)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108606711
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658179
2-[4-[(3Z)-3-[(2,4-diethoxyphenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108607667
(4Z)-1-(3,5-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108653684

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione (CID 108653644) is (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2/C(=O)C(=O)N(c3cc(C)cc(C)c3)C2c2ccco2)c1.
What is the InChIKey of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
The InChIKey is FGHOFXYXJNHRNP-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-4-31-17-7-8-19(26)18(13-17)23(28)21-22(20-6-5-9-32-20)27(25(30)24(21)29)16-11-14(2)10-15(3)12-16/h5-13,22,28H,4H2,1-3H3/b23-21-.
What are the key properties of (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione has a molecular weight of 451.91 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108653644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).