(4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C25H22ClNO5 — CID 108654032

IUPAC(4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(\O)c2ccc(OC(C)C)cc2)C1c1ccco1
InChIInChI=1S/C25H22ClNO5/c1-14(2)32-17-11-9-16(10-12-17)23(28)21-22(20-8-5-13-31-20)27(25(30)24(21)29)19-7-4-6-18(26)15(19)3/h4-14,22,28H,1-3H3/b23-21-
InChIKeyWORCWYPFJZJSCO-LNVKXUELSA-N
MW451.91 g/mol
LogP5.65
Rot. Bonds5

About (4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108654032) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is (4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108654032
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name(4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(\O)c2ccc(OC(C)C)cc2)C1c1ccco1
InChIInChI=1S/C25H22ClNO5/c1-14(2)32-17-11-9-16(10-12-17)23(28)21-22(20-8-5-13-31-20)27(25(30)24(21)29)19-7-4-6-18(26)15(19)3/h4-14,22,28H,1-3H3/b23-21-
InChIKeyWORCWYPFJZJSCO-LNVKXUELSA-N
XLogP5.65
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 ≤ 55.65
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)-1-(3-chloro-4-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108655162
(4Z)-1-(3,5-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108653684
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607871
(4Z)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108652647
(4Z)-1-(2,3-dimethylphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108658786
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607861
(4Z)-1-(3-chloro-2-methylphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108653997
(4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108654049
(4Z)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108654556
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108607824
(4E)-1-(1H-benzimidazol-2-yl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108657488
(4Z)-1-(3,5-dimethylphenyl)-5-(furan-2-yl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108653648

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108654032) is (4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is Cc1c(Cl)cccc1N1C(=O)C(=O)/C(=C(\O)c2ccc(OC(C)C)cc2)C1c1ccco1.
What is the InChIKey of (4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is WORCWYPFJZJSCO-LNVKXUELSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-14(2)32-17-11-9-16(10-12-17)23(28)21-22(20-8-5-13-31-20)27(25(30)24(21)29)19-7-4-6-18(26)15(19)3/h4-14,22,28H,1-3H3/b23-21-.
What are the key properties of (4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 451.91 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3-chloro-2-methylphenyl)-5-(furan-2-yl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108654032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).